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ASINEX-ZINC03204512

 MMsINC code: MMs00288081
Type: Neutral
Formula: C12H10N2O4S2
SMILES:   S1\C(=C/c2cccc([N+](=O)[O-])c2O)\C(=O)N(CC)C1=S
InChI:   InChI=1/C12H10N2O4S2/c1-2-13-11(16)9(20-12(13)19)6-7-4-3-5-8(10(7)15)14(17)18/h3-6,15H,2H2,1H3/b9-6+

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Potential Energy
Epot(MMFF94)=76.3245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.354 g/mol  logS: -4.99344  SlogP: 2.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564419  Sterimol/B1: 2.82911  Sterimol/B2: 2.90658  Sterimol/B3: 3.29278
  Sterimol/B4: 6.36394  Sterimol/L: 14.7807 
 
 Surface and Volume Properties
  Accessible surface: 479.768  Positive charged surface: 205.809  Negative charged surface: 273.959  Volume: 252.875
  Hydrophobic surface: 218.842  Hydrophilic surface: 260.926
 
 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


MMs00288082
ASINEX-ZINC03204512