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ASINEX-ZINC04130230

 MMsINC code: MMs00307439
Type: Ionized
Formula: C12H12ClN4O2S-
SMILES:   Clc1ccc(NCc2nnc(SCC(=O)[O-])n2C)cc1
InChI:   InChI=1/C12H13ClN4O2S/c1-17-10(15-16-12(17)20-7-11(18)19)6-14-9-4-2-8(13)3-5-9/h2-5,14H,6-7H2,1H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.773 g/mol  logS: -3.88729  SlogP: 1.5482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517569  Sterimol/B1: 2.32587  Sterimol/B2: 3.24787  Sterimol/B3: 3.97466
  Sterimol/B4: 4.87717  Sterimol/L: 18.6073 
 
 Surface and Volume Properties
  Accessible surface: 531.875  Positive charged surface: 252.048  Negative charged surface: 279.827  Volume: 266
  Hydrophobic surface: 342.537  Hydrophilic surface: 189.338
 
 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:


MMs00307438
ASINEX-ZINC04130230