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ASINEX-ZINC04696743

 MMsINC code: MMs00360480
Type: Neutral
Formula: C13H10N2O4S2
SMILES:   S1\C(=C/c2cccc([N+](=O)[O-])c2O)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C13H10N2O4S2/c1-2-6-14-12(17)10(21-13(14)20)7-8-4-3-5-9(11(8)16)15(18)19/h2-5,7,16H,1,6H2/b10-7+

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Potential Energy
Epot(MMFF94)=80.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.365 g/mol  logS: -5.16246  SlogP: 2.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499743  Sterimol/B1: 2.86919  Sterimol/B2: 2.96555  Sterimol/B3: 3.36051
  Sterimol/B4: 6.41226  Sterimol/L: 14.9549 
 
 Surface and Volume Properties
  Accessible surface: 503.727  Positive charged surface: 209.577  Negative charged surface: 294.15  Volume: 265.625
  Hydrophobic surface: 211.296  Hydrophilic surface: 292.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.