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IBS-ZINC01407527

 MMsINC code: MMs01767489
Type: Neutral
Formula: C20H18N2O2S
SMILES:   S=C1NC(C=2CCc3c(C=2N1)cccc3)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H18N2O2S/c1-24-19(23)14-8-6-13(7-9-14)17-16-11-10-12-4-2-3-5-15(12)18(16)22-20(25)21-17/h2-9,17H,10-11H2,1H3,(H2,21,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=49.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.442 g/mol  logS: -5.84754  SlogP: 3.44497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150345  Sterimol/B1: 2.53781  Sterimol/B2: 3.53498  Sterimol/B3: 6.09245
  Sterimol/B4: 8.05462  Sterimol/L: 16.4453 
 
 Surface and Volume Properties
  Accessible surface: 594.39  Positive charged surface: 354.066  Negative charged surface: 240.324  Volume: 329.75
  Hydrophobic surface: 443.451  Hydrophilic surface: 150.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.