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ASINEX-ZINC00911846

 MMsINC code: MMs00216679
Type: Neutral
Formula: C19H20N4O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)c1ccc(N)cc1)C(=O)NC(CC)C
InChI:   InChI=1/C19H20N4O2S/c1-3-11(2)21-18(25)13-6-9-15-16(10-13)26-19(22-15)23-17(24)12-4-7-14(20)8-5-12/h4-11H,3,20H2,1-2H3,(H,21,25)(H,22,23,24)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=71.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -5.36492  SlogP: 3.6591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184353  Sterimol/B1: 2.24337  Sterimol/B2: 2.38889  Sterimol/B3: 5.26749
  Sterimol/B4: 5.87679  Sterimol/L: 21.5703 
 
 Surface and Volume Properties
  Accessible surface: 645.949  Positive charged surface: 378.923  Negative charged surface: 267.026  Volume: 345.375
  Hydrophobic surface: 440.905  Hydrophilic surface: 205.044
 
 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.