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ASINEX-ZINC04838023

 MMsINC code: MMs00376475
Type: Neutral
Formula: C19H13ClN4O3S
SMILES:   Clc1cc2sc(nc2cc1)N\C=C/1\C(=O)N(c2cc(ccc2)C)C(=O)NC\1=O
InChI:   InChI=1/C19H13ClN4O3S/c1-10-3-2-4-12(7-10)24-17(26)13(16(25)23-19(24)27)9-21-18-22-14-6-5-11(20)8-15(14)28-18/h2-9H,1H3,(H,21,22)(H,23,25,27)/b13-9-

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Potential Energy
Epot(MMFF94)=57.9713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.857 g/mol  logS: -6.61368  SlogP: 3.83692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407681  Sterimol/B1: 2.44227  Sterimol/B2: 2.91924  Sterimol/B3: 5.75956
  Sterimol/B4: 7.6785  Sterimol/L: 19.9581 
 
 Surface and Volume Properties
  Accessible surface: 641.213  Positive charged surface: 297.602  Negative charged surface: 343.611  Volume: 343.75
  Hydrophobic surface: 461.775  Hydrophilic surface: 179.438
 
 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.