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ENAMINE-ZINC06551199

 MMsINC code: MMs01671544
Type: Neutral
Formula: C18H16N4O2S
SMILES:   s1cc(nc1)-c1nc2c(n1C(C(=O)NCc1occc1)C)cccc2
InChI:   InChI=1/C18H16N4O2S/c1-12(18(23)19-9-13-5-4-8-24-13)22-16-7-3-2-6-14(16)21-17(22)15-10-25-11-20-15/h2-8,10-12H,9H2,1H3,(H,19,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.2461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -5.24193  SlogP: 3.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818639  Sterimol/B1: 2.1835  Sterimol/B2: 5.50961  Sterimol/B3: 5.57552
  Sterimol/B4: 7.66762  Sterimol/L: 15.7611 
 
 Surface and Volume Properties
  Accessible surface: 602.636  Positive charged surface: 324.831  Negative charged surface: 277.806  Volume: 320.375
  Hydrophobic surface: 476.262  Hydrophilic surface: 126.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.