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ENAMINE-ZINC02654913

 MMsINC code: MMs01278125
Type: Neutral
Formula: C18H17ClN4O5S3
SMILES:   Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C18H17ClN4O5S3/c1-23(2)31(27,28)14-7-8-16(19)15(11-14)17(24)21-12-3-5-13(6-4-12)30(25,26)22-18-20-9-10-29-18/h3-11H,1-2H3,(H,20,22)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.008 g/mol  logS: -5.13593  SlogP: 3.0999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454476  Sterimol/B1: 2.98801  Sterimol/B2: 3.18334  Sterimol/B3: 4.77475
  Sterimol/B4: 9.17196  Sterimol/L: 17.8762 
 
 Surface and Volume Properties
  Accessible surface: 701.146  Positive charged surface: 374.995  Negative charged surface: 326.152  Volume: 394
  Hydrophobic surface: 503.696  Hydrophilic surface: 197.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.