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PUBCHEM-ZINC01842993

 MMsINC code: MMs02822374
Type: Ionized
Formula: C15H15ClN3O4S3-
SMILES:   Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])CSCc1ccccc1
InChI:   InChI=1/C15H15ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7,15,18-19H,8-9H2,(H-,17,20,21)/q-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.953 g/mol  logS: -4.79396  SlogP: 2.5413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593772  Sterimol/B1: 3.42518  Sterimol/B2: 3.4934  Sterimol/B3: 3.80889
  Sterimol/B4: 6.86513  Sterimol/L: 18.2179 
 
 Surface and Volume Properties
  Accessible surface: 622.303  Positive charged surface: 257.555  Negative charged surface: 364.748  Volume: 341.625
  Hydrophobic surface: 380.702  Hydrophilic surface: 241.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02822373
PUBCHEM-ZINC01842993