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CHEMBRIDGE-ZINC01098507

 MMsINC code: MMs00660306
Type: Neutral
Formula: C20H18N2O3S
SMILES:   S1CC(=O)N2C1=NC(C)=C(C(OCC)=O)C2c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H18N2O3S/c1-3-25-19(24)17-12(2)21-20-22(16(23)11-26-20)18(17)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,18H,3,11H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=58.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -6.4542  SlogP: 3.7585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244916  Sterimol/B1: 3.49072  Sterimol/B2: 4.01665  Sterimol/B3: 5.75019
  Sterimol/B4: 7.18086  Sterimol/L: 13.597 
 
 Surface and Volume Properties
  Accessible surface: 562.342  Positive charged surface: 321.86  Negative charged surface: 236.949  Volume: 333.75
  Hydrophobic surface: 418.401  Hydrophilic surface: 143.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.