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CHEMBRIDGE-ZINC02985803

 MMsINC code: MMs00746093
Type: Neutral
Formula: C18H18N2O3S
SMILES:   S(CCNC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C
InChI:   InChI=1/C18H18N2O3S/c1-14-2-9-17(10-3-14)24-13-12-19-18(21)11-6-15-4-7-16(8-5-15)20(22)23/h2-11H,12-13H2,1H3,(H,19,21)/b11-6+

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Potential Energy
Epot(MMFF94)=75.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -6.11672  SlogP: 3.82492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00343025  Sterimol/B1: 2.37744  Sterimol/B2: 2.51221  Sterimol/B3: 3.03757
  Sterimol/B4: 6.52837  Sterimol/L: 22.012 
 
 Surface and Volume Properties
  Accessible surface: 631.233  Positive charged surface: 309.958  Negative charged surface: 321.275  Volume: 322.375
  Hydrophobic surface: 463.612  Hydrophilic surface: 167.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.