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ASINEX-ZINC04011437

 MMsINC code: MMs00296138
Type: Neutral
Formula: C17H12N2O5S2
SMILES:   S1\C(=C/c2cc(O)c(OC)cc2)\C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=S
InChI:   InChI=1/C17H12N2O5S2/c1-24-14-7-2-10(8-13(14)20)9-15-16(21)18(17(25)26-15)11-3-5-12(6-4-11)19(22)23/h2-9,20H,1H3/b15-9-

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Potential Energy
Epot(MMFF94)=165.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.424 g/mol  logS: -6.54047  SlogP: 3.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319548  Sterimol/B1: 3.60048  Sterimol/B2: 3.70515  Sterimol/B3: 3.94415
  Sterimol/B4: 5.52273  Sterimol/L: 20.1174 
 
 Surface and Volume Properties
  Accessible surface: 599.135  Positive charged surface: 278.972  Negative charged surface: 320.163  Volume: 320.125
  Hydrophobic surface: 334.007  Hydrophilic surface: 265.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.