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NCID-ZINC01860703

 MMsINC code: MMs02373582
Type: Neutral
Formula: C13H9N3O3S
SMILES:   S1N(C(=O)c2cc(cnc12)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9N3O3S/c1-8-6-11-12(14-7-8)20-15(13(11)17)9-2-4-10(5-3-9)16(18)19/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=89.6799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.299 g/mol  logS: -4.53486  SlogP: 2.96572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00860992  Sterimol/B1: 2.52875  Sterimol/B2: 2.81179  Sterimol/B3: 2.88321
  Sterimol/B4: 4.93754  Sterimol/L: 16.4082 
 
 Surface and Volume Properties
  Accessible surface: 472.109  Positive charged surface: 215.507  Negative charged surface: 256.602  Volume: 238.625
  Hydrophobic surface: 332.31  Hydrophilic surface: 139.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.