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ENAMINE-ZINC06087697

 MMsINC code: MMs01655926
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-/m0/s1

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Potential Energy
Epot(MMFF94)=36.4117 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: 0.0447313  Sterimol/B1: 3.28275  Sterimol/B2: 3.54165  Sterimol/B3: 3.87769
  Sterimol/B4: 6.73301  Sterimol/L: 17.5566 
 
 Surface and Volume Properties
  Accessible surface: 613.198  Positive charged surface: 438.765  Negative charged surface: 174.433  Volume: 344.5
  Hydrophobic surface: 499.551  Hydrophilic surface: 113.647
 
 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.