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ENAMINE-ZINC06110494

 MMsINC code: MMs01656385
Type: Neutral
Formula: C19H22N4O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC1(CCCC1)C#N)C2=O)C
InChI:   InChI=1/C19H22N4O2S/c1-12-4-5-13-14(8-12)26-17-16(13)18(25)23(11-21-17)9-15(24)22-19(10-20)6-2-3-7-19/h11-12H,2-9H2,1H3,(H,22,24)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -5.05664  SlogP: 2.94102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481737  Sterimol/B1: 3.39491  Sterimol/B2: 3.81822  Sterimol/B3: 4.12498
  Sterimol/B4: 6.13387  Sterimol/L: 18.6694 
 
 Surface and Volume Properties
  Accessible surface: 613.39  Positive charged surface: 402.415  Negative charged surface: 210.975  Volume: 343
  Hydrophobic surface: 443.892  Hydrophilic surface: 169.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.