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CHEMBLOCK-ZINC00029007

 MMsINC code: MMs00485595
Type: Neutral
Formula: C19H22N2O2S
SMILES:   s1cc2c(CCCC2)c1C(=O)N1CCN(CC1)c1ccccc1O
InChI:   InChI=1/C19H22N2O2S/c22-17-8-4-3-7-16(17)20-9-11-21(12-10-20)19(23)18-15-6-2-1-5-14(15)13-24-18/h3-4,7-8,13,22H,1-2,5-6,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -3.98967  SlogP: 3.29484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103357  Sterimol/B1: 2.55082  Sterimol/B2: 3.30555  Sterimol/B3: 5.13942
  Sterimol/B4: 6.72309  Sterimol/L: 16.5586 
 
 Surface and Volume Properties
  Accessible surface: 580.256  Positive charged surface: 400.242  Negative charged surface: 180.013  Volume: 327.25
  Hydrophobic surface: 499.812  Hydrophilic surface: 80.444
 
 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.