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ENAMINE-ZINC06087698

 MMsINC code: MMs01655927
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NC1CCCCC1C)C2=O
InChI:   InChI=1/C19H25N3O2S/c1-12-6-2-4-8-14(12)21-16(23)10-22-11-20-18-17(19(22)24)13-7-3-5-9-15(13)25-18/h11-12,14H,2-10H2,1H3,(H,21,23)/t12-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=36.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.88104  SlogP: 3.43734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660158  Sterimol/B1: 2.2751  Sterimol/B2: 2.78628  Sterimol/B3: 5.08572
  Sterimol/B4: 7.26729  Sterimol/L: 17.5506 
 
 Surface and Volume Properties
  Accessible surface: 610.866  Positive charged surface: 439.273  Negative charged surface: 171.592  Volume: 343.75
  Hydrophobic surface: 496.668  Hydrophilic surface: 114.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.