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ASINEX-ZINC00845600

 MMsINC code: MMs00189794
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1cccc1C1NC(=O)NC(C)=C1C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C18H19N3O3S/c1-3-24-13-8-6-12(7-9-13)20-17(22)15-11(2)19-18(23)21-16(15)14-5-4-10-25-14/h4-10,16H,3H2,1-2H3,(H,20,22)(H2,19,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.29008  SlogP: 3.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701492  Sterimol/B1: 3.21344  Sterimol/B2: 3.85784  Sterimol/B3: 5.22823
  Sterimol/B4: 6.03238  Sterimol/L: 17.585 
 
 Surface and Volume Properties
  Accessible surface: 588.835  Positive charged surface: 343.978  Negative charged surface: 244.857  Volume: 329.5
  Hydrophobic surface: 440.07  Hydrophilic surface: 148.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.