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ASINEX-ZINC04998679

 MMsINC code: MMs00427836
Type: Neutral
Formula: C19H17N3O4S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C1CC(=O)N(C1)c1ccccc1
InChI:   InChI=1/C19H17N3O4S2/c1-28(25,26)14-7-8-15-16(10-14)27-19(20-15)21-18(24)12-9-17(23)22(11-12)13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3,(H,20,21,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=71.9245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -4.69219  SlogP: 2.6914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517634  Sterimol/B1: 2.77882  Sterimol/B2: 4.48512  Sterimol/B3: 4.62083
  Sterimol/B4: 5.72659  Sterimol/L: 18.9856 
 
 Surface and Volume Properties
  Accessible surface: 645.175  Positive charged surface: 334.086  Negative charged surface: 311.088  Volume: 353.125
  Hydrophobic surface: 480.895  Hydrophilic surface: 164.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.