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PUBCHEM-ZINC00610693

 MMsINC code: MMs02712446
Type: Neutral
Formula: C12H11ClN4O2S2
SMILES:   Clc1ccc(nc1)NC(=S)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C12H11ClN4O2S2/c13-8-1-6-11(15-7-8)17-12(20)16-9-2-4-10(5-3-9)21(14,18)19/h1-7H,(H2,14,18,19)(H2,15,16,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.831 g/mol  logS: -4.48271  SlogP: 2.1913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285069  Sterimol/B1: 2.37115  Sterimol/B2: 3.8706  Sterimol/B3: 4.04026
  Sterimol/B4: 4.36528  Sterimol/L: 17.6608 
 
 Surface and Volume Properties
  Accessible surface: 533.324  Positive charged surface: 258.371  Negative charged surface: 274.952  Volume: 272
  Hydrophobic surface: 306.646  Hydrophilic surface: 226.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02712447
PUBCHEM-ZINC00610693