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CHEMBRIDGE-ZINC02817530

 MMsINC code: MMs00718212
Type: Neutral
Formula: C19H16N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CCCc2ccccc2)C1=S
InChI:   InChI=1/C19H16N2O4S2/c22-16-9-8-14(11-15(16)21(24)25)12-17-18(23)20(19(26)27-17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,22H,4,7,10H2/b17-12-

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Potential Energy
Epot(MMFF94)=103.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -6.69737  SlogP: 4.13437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528056  Sterimol/B1: 2.46173  Sterimol/B2: 3.44159  Sterimol/B3: 5.51369
  Sterimol/B4: 6.75757  Sterimol/L: 18.9208 
 
 Surface and Volume Properties
  Accessible surface: 645.041  Positive charged surface: 298.655  Negative charged surface: 346.386  Volume: 350.625
  Hydrophobic surface: 400.505  Hydrophilic surface: 244.536
 
 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.