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ASINEX-ZINC04815790

 MMsINC code: MMs00372946
Type: Neutral
Formula: C18H16ClN3O3S
SMILES:   Clc1cc(C(=O)Nc2sc3c(n2)c(ccc3)C)c(OC)cc1NC(=O)C
InChI:   InChI=1/C18H16ClN3O3S/c1-9-5-4-6-15-16(9)21-18(26-15)22-17(24)11-7-12(19)13(20-10(2)23)8-14(11)25-3/h4-8H,1-3H3,(H,20,23)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=98.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.863 g/mol  logS: -5.79631  SlogP: 4.47742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0058595  Sterimol/B1: 2.5369  Sterimol/B2: 2.62578  Sterimol/B3: 3.19204
  Sterimol/B4: 8.01371  Sterimol/L: 19.2346 
 
 Surface and Volume Properties
  Accessible surface: 627.219  Positive charged surface: 360.958  Negative charged surface: 266.261  Volume: 338.125
  Hydrophobic surface: 522.323  Hydrophilic surface: 104.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.