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PUBCHEM-ZINC01895784

 MMsINC code: MMs02828883
Type: Ionized
Formula: C16H13N6O2S2-
SMILES:   s1cc(nc1Nc1ccc(S(=O)([O-])=[NH])cc1)-c1n2C=CC=Nc2nc1C
InChI:   InChI=1/C16H13N6O2S2/c1-10-14(22-8-2-7-18-15(22)19-10)13-9-25-16(21-13)20-11-3-5-12(6-4-11)26(17,23)24/h2-9H,1H3,(H2-,17,20,21,23,24)/q-1

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Potential Energy
Epot(MMFF94)=56.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.452 g/mol  logS: -5.08316  SlogP: 3.21682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446608  Sterimol/B1: 2.34979  Sterimol/B2: 2.95013  Sterimol/B3: 4.42408
  Sterimol/B4: 7.60233  Sterimol/L: 19.5169 
 
 Surface and Volume Properties
  Accessible surface: 602.208  Positive charged surface: 291.829  Negative charged surface: 310.379  Volume: 323.875
  Hydrophobic surface: 385.922  Hydrophilic surface: 216.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs02828882
PUBCHEM-ZINC01895784