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ENAMINE-ZINC03359232

 MMsINC code: MMs01394793
Type: Neutral
Formula: C10H7N4O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(-n2ncc(C#N)c2N)cc1
InChI:   InChI=1/C10H8N4O3S/c11-5-7-6-13-14(10(7)12)8-1-3-9(4-2-8)18(15,16)17/h1-4,6H,12H2,(H,15,16,17)/p-1

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Potential Energy
Epot(MMFF94)=70.5283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.257 g/mol  logS: -2.04345  SlogP: 0.230284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269767  Sterimol/B1: 2.5263  Sterimol/B2: 2.53044  Sterimol/B3: 3.47641
  Sterimol/B4: 5.10613  Sterimol/L: 14.7484 
 
 Surface and Volume Properties
  Accessible surface: 440.825  Positive charged surface: 186.347  Negative charged surface: 254.479  Volume: 211.875
  Hydrophobic surface: 189.946  Hydrophilic surface: 250.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01394794
ENAMINE-ZINC03359232