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ENAMINE-ZINC02645739

 MMsINC code: MMs01272005
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1c2c(nc1CN1C(=O)C3(NC1=O)CCCCC3C)cccc2
InChI:   InChI=1/C17H19N3O2S/c1-11-6-4-5-9-17(11)15(21)20(16(22)19-17)10-14-18-12-7-2-3-8-13(12)23-14/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,19,22)/t11-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=34.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.99223  SlogP: 3.5634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985456  Sterimol/B1: 2.71738  Sterimol/B2: 3.4994  Sterimol/B3: 4.13775
  Sterimol/B4: 6.53028  Sterimol/L: 14.9859 
 
 Surface and Volume Properties
  Accessible surface: 538.705  Positive charged surface: 338.041  Negative charged surface: 200.664  Volume: 303.75
  Hydrophobic surface: 426.627  Hydrophilic surface: 112.078
 
 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.