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NANOSIN-ZINC04644424

 MMsINC code: MMs02208391
Type: Neutral
Formula: C13H10N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C13H10N2O4S2/c1-2-5-14-12(17)11(21-13(14)20)7-8-3-4-10(16)9(6-8)15(18)19/h2-4,6-7,16H,1,5H2/b11-7-

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Potential Energy
Epot(MMFF94)=85.8231 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: 0.0298331  Sterimol/B1: 2.35073  Sterimol/B2: 3.98635  Sterimol/B3: 4.63861
  Sterimol/B4: 4.85601  Sterimol/L: 15.6191 
 
 Surface and Volume Properties
  Accessible surface: 507.017  Positive charged surface: 214.156  Negative charged surface: 292.861  Volume: 265.375
  Hydrophobic surface: 215.51  Hydrophilic surface: 291.507
 
 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.