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ASINEX-ZINC00944845

 MMsINC code: MMs00226414
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C19H21N3O3S2/c1-3-22(4-2)27(24,25)14-10-8-13(9-11-14)18(23)21-19-16(12-20)15-6-5-7-17(15)26-19/h8-11H,3-7H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=86.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.81238  SlogP: 3.39122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376721  Sterimol/B1: 2.38026  Sterimol/B2: 3.20883  Sterimol/B3: 5.36925
  Sterimol/B4: 6.33422  Sterimol/L: 19.8229 
 
 Surface and Volume Properties
  Accessible surface: 649.477  Positive charged surface: 385.508  Negative charged surface: 263.97  Volume: 365.125
  Hydrophobic surface: 454.547  Hydrophilic surface: 194.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.