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COMGENEX-ZINC04490906

 MMsINC code: MMs01142002
Type: Neutral
Formula: C14H13N3O3S2
SMILES:   S1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1c1sccc1
InChI:   InChI=1/C14H13N3O3S2/c18-14(15-10-3-5-11(6-4-10)17(19)20)16-7-9-22-13(16)12-2-1-8-21-12/h1-6,8,13H,7,9H2,(H,15,18)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=55.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.408 g/mol  logS: -4.70845  SlogP: 4.0313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542823  Sterimol/B1: 2.38448  Sterimol/B2: 3.30931  Sterimol/B3: 3.66653
  Sterimol/B4: 8.25242  Sterimol/L: 14.989 
 
 Surface and Volume Properties
  Accessible surface: 532.839  Positive charged surface: 253.75  Negative charged surface: 279.089  Volume: 282.375
  Hydrophobic surface: 380.218  Hydrophilic surface: 152.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.