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ENAMINE-ZINC03314891

 MMsINC code: MMs01366285
Type: Neutral
Formula: C30H28ClN3O4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2
)c(cc1)C
InChI:   InChI=1/C30H28ClN3O4S/c1-21-17-18-24(31)19-28(21)34(39(37,38)25-13-7-4-8-14-25)20-29(35)33-27-16-10-9-15-26(27)30(36)32-22(2)23-11-5-3-6-12-23/h3-19,22H,20H2,1-2H3,(H,32,36)(H,33,35)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.09 g/mol  logS: -8.25473  SlogP: 6.06892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126965  Sterimol/B1: 3.56901  Sterimol/B2: 5.55324  Sterimol/B3: 6.20628
  Sterimol/B4: 8.41425  Sterimol/L: 21.1904 
 
 Surface and Volume Properties
  Accessible surface: 836.325  Positive charged surface: 429.353  Negative charged surface: 406.972  Volume: 512.5
  Hydrophobic surface: 727.528  Hydrophilic surface: 108.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.