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NCID-ZINC01658366

 MMsINC code: MMs02296298
Type: Neutral
Formula: C17H12ClNO3S2
SMILES:   Clc1ccc(S(=O)(=O)c2ccsc2NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C17H12ClNO3S2/c18-13-6-8-14(9-7-13)24(21,22)15-10-11-23-17(15)19-16(20)12-4-2-1-3-5-12/h1-11H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.872 g/mol  logS: -6.01872  SlogP: 4.4866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105089  Sterimol/B1: 4.01025  Sterimol/B2: 4.28641  Sterimol/B3: 6.22824
  Sterimol/B4: 6.48889  Sterimol/L: 13.0492 
 
 Surface and Volume Properties
  Accessible surface: 549.775  Positive charged surface: 201.188  Negative charged surface: 348.587  Volume: 312.125
  Hydrophobic surface: 467.056  Hydrophilic surface: 82.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.