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COMGENEX-ZINC00328165

 MMsINC code: MMs01123693
Type: Neutral
Formula: C14H12N2O3S2
SMILES:   S1CCN(C(=O)c2cc([N+](=O)[O-])ccc2)C1c1sccc1
InChI:   InChI=1/C14H12N2O3S2/c17-13(10-3-1-4-11(9-10)16(18)19)15-6-8-21-14(15)12-5-2-7-20-12/h1-5,7,9,14H,6,8H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.393 g/mol  logS: -4.81127  SlogP: 3.6396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137322  Sterimol/B1: 2.45706  Sterimol/B2: 4.8534  Sterimol/B3: 4.86377
  Sterimol/B4: 5.11883  Sterimol/L: 14.8088 
 
 Surface and Volume Properties
  Accessible surface: 506.975  Positive charged surface: 227.95  Negative charged surface: 279.025  Volume: 270.5
  Hydrophobic surface: 357.888  Hydrophilic surface: 149.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.