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ENAMINE-ZINC03166174

 MMsINC code: MMs01292669
Type: Neutral
Formula: C25H18ClN3O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)n1nc2-c3c(cccc3)C(=O)c3c2c
1ccc3
InChI:   InChI=1/C25H18ClN3O5S/c26-19-9-8-15(14-21(19)35(32,33)28-10-12-34-13-11-28)25(31)29-20-7-3-6-18-22(20)23(27-29)16-4-1-2-5-17(16)24(18)30/h1-9,14H,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.954 g/mol  logS: -7.47864  SlogP: 3.6105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349851  Sterimol/B1: 2.53343  Sterimol/B2: 3.75955  Sterimol/B3: 4.51399
  Sterimol/B4: 9.92907  Sterimol/L: 18.8397 
 
 Surface and Volume Properties
  Accessible surface: 704.812  Positive charged surface: 371.74  Negative charged surface: 327.536  Volume: 420.875
  Hydrophobic surface: 557.11  Hydrophilic surface: 147.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.