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ENAMINE-ZINC06087809

 MMsINC code: MMs01656027
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC1CCCCCC1)C2=O)C
InChI:   InChI=1/C20H27N3O2S/c1-13-8-9-15-16(10-13)26-19-18(15)20(25)23(12-21-19)11-17(24)22-14-6-4-2-3-5-7-14/h12-14H,2-11H2,1H3,(H,22,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=49.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -5.70971  SlogP: 3.82744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687966  Sterimol/B1: 2.48776  Sterimol/B2: 3.58964  Sterimol/B3: 4.23548
  Sterimol/B4: 7.02657  Sterimol/L: 18.2618 
 
 Surface and Volume Properties
  Accessible surface: 634.757  Positive charged surface: 455.189  Negative charged surface: 179.568  Volume: 359.75
  Hydrophobic surface: 512.645  Hydrophilic surface: 122.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.