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PUBCHEM-ZINC01967647

 MMsINC code: MMs02835400
Type: Neutral
Formula: C28H32ClN3O4S
SMILES:   Clc1ccc(SC2=C(N(C)C3CCN(CC3)C)C(=O)N(C2=O)c2ccc(cc2)C(OCCCC)
=O)cc1
InChI:   InChI=1/C28H32ClN3O4S/c1-4-5-18-36-28(35)19-6-10-22(11-7-19)32-26(33)24(31(3)21-14-16-30(2)17-15-21)25(27(32)34)37-23-12-8-20(29)9-13-23/h6-13,21H,4-5,14-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.1 g/mol  logS: -7.97817  SlogP: 5.2  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0514444  Sterimol/B1: 4.47027  Sterimol/B2: 4.5738  Sterimol/B3: 6.13875
  Sterimol/B4: 10.5215  Sterimol/L: 20.1523 
 
 Surface and Volume Properties
  Accessible surface: 876.169  Positive charged surface: 562.955  Negative charged surface: 313.213  Volume: 503.75
  Hydrophobic surface: 746.12  Hydrophilic surface: 130.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02835401
PUBCHEM-ZINC01967647