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ENAMINE-ZINC06840835

 MMsINC code: MMs01702628
Type: Neutral
Formula: C18H22N4O2S
SMILES:   S(C(C(=O)NC(=O)NC1CCCCC1)C)c1ncnc2c1cccc2
InChI:   InChI=1/C18H22N4O2S/c1-12(16(23)22-18(24)21-13-7-3-2-4-8-13)25-17-14-9-5-6-10-15(14)19-11-20-17/h5-6,9-13H,2-4,7-8H2,1H3,(H2,21,22,23,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=39.3835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -5.66653  SlogP: 3.2689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252452  Sterimol/B1: 2.51708  Sterimol/B2: 2.90506  Sterimol/B3: 4.48269
  Sterimol/B4: 6.45745  Sterimol/L: 20.3276 
 
 Surface and Volume Properties
  Accessible surface: 626.04  Positive charged surface: 416.022  Negative charged surface: 204.054  Volume: 338.375
  Hydrophobic surface: 438.561  Hydrophilic surface: 187.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.