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NCID-ZINC01654016

 MMsINC code: MMs02292867
Type: Neutral
Formula: C12H7N3O3S
SMILES:   S1N(C(=O)c2cccnc12)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H7N3O3S/c16-12-10-2-1-7-13-11(10)19-14(12)8-3-5-9(6-4-8)15(17)18/h1-7H

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Potential Energy
Epot(MMFF94)=86.9608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.272 g/mol  logS: -4.37439  SlogP: 2.6573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00625234  Sterimol/B1: 2.23674  Sterimol/B2: 2.75198  Sterimol/B3: 3.11597
  Sterimol/B4: 4.43674  Sterimol/L: 15.353 
 
 Surface and Volume Properties
  Accessible surface: 442.636  Positive charged surface: 192.889  Negative charged surface: 249.747  Volume: 222.125
  Hydrophobic surface: 302.966  Hydrophilic surface: 139.67
 
 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.