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PUBCHEM-ZINC00900288

 MMsINC code: MMs02742114
Type: Ionized
Formula: C17H13Cl2N4O2S-
SMILES:   Clc1cc(NCc2nnc(SCC(=O)[O-])n2-c2ccc(Cl)cc2)ccc1
InChI:   InChI=1/C17H14Cl2N4O2S/c18-11-4-6-14(7-5-11)23-15(21-22-17(23)26-10-16(24)25)9-20-13-3-1-2-12(19)8-13/h1-8,20H,9-10H2,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.289 g/mol  logS: -6.44544  SlogP: 3.2946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773095  Sterimol/B1: 2.24754  Sterimol/B2: 4.84671  Sterimol/B3: 5.06338
  Sterimol/B4: 6.78946  Sterimol/L: 17.4103 
 
 Surface and Volume Properties
  Accessible surface: 627.939  Positive charged surface: 246.702  Negative charged surface: 381.237  Volume: 343
  Hydrophobic surface: 450.465  Hydrophilic surface: 177.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02742113
PUBCHEM-ZINC00900288