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CHEMDIV-ZINC06915965

 MMsINC code: MMs01061277
Type: Neutral
Formula: C20H18N2O2S
SMILES:   s1c2CCc3c(onc3C(=O)N3CC(CC3)c3ccccc3)-c2cc1
InChI:   InChI=1/C20H18N2O2S/c23-20(22-10-8-14(12-22)13-4-2-1-3-5-13)18-16-6-7-17-15(9-11-25-17)19(16)24-21-18/h1-5,9,11,14H,6-8,10,12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=90.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.442 g/mol  logS: -4.69958  SlogP: 4.13134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387645  Sterimol/B1: 3.46525  Sterimol/B2: 3.77464  Sterimol/B3: 4.21547
  Sterimol/B4: 4.59588  Sterimol/L: 19.3994 
 
 Surface and Volume Properties
  Accessible surface: 591.812  Positive charged surface: 349.88  Negative charged surface: 241.932  Volume: 324.25
  Hydrophobic surface: 542.339  Hydrophilic surface: 49.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.