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ENAMINE-ZINC03441243

 MMsINC code: MMs01444206
Type: Neutral
Formula: C18H19N5O2S
SMILES:   s1c2nc(nc(N3CC(O)CC3C(=O)N)c2c(C)c1C)-c1cccnc1
InChI:   InChI=1/C18H19N5O2S/c1-9-10(2)26-18-14(9)17(23-8-12(24)6-13(23)15(19)25)21-16(22-18)11-4-3-5-20-7-11/h3-5,7,12-13,24H,6,8H2,1-2H3,(H2,19,25)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=142.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -5.11935  SlogP: 1.79504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187828  Sterimol/B1: 4.31455  Sterimol/B2: 5.33992  Sterimol/B3: 5.43134
  Sterimol/B4: 6.61828  Sterimol/L: 14.4249 
 
 Surface and Volume Properties
  Accessible surface: 589.326  Positive charged surface: 383.559  Negative charged surface: 197.451  Volume: 335.5
  Hydrophobic surface: 407.039  Hydrophilic surface: 182.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.