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CHEMBLOCK-ZINC04381139

 MMsINC code: MMs00549763
Type: Neutral
Formula: C19H22N2OS
SMILES:   S(C#N)c1cc(C)c(NC(=O)C23CC4CC(C2)CC(C3)C4)cc1
InChI:   InChI=1/C19H22N2OS/c1-12-4-16(23-11-20)2-3-17(12)21-18(22)19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,13-15H,5-10H2,1H3,(H,21,22)/t13-,14+,15-,19-

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Potential Energy
Epot(MMFF94)=83.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -6.60004  SlogP: 4.7231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826072  Sterimol/B1: 2.12703  Sterimol/B2: 3.81588  Sterimol/B3: 4.07107
  Sterimol/B4: 8.03467  Sterimol/L: 15.6199 
 
 Surface and Volume Properties
  Accessible surface: 552.247  Positive charged surface: 340.921  Negative charged surface: 211.326  Volume: 316
  Hydrophobic surface: 458.315  Hydrophilic surface: 93.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.