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IFLAB-ZINC04940057

 MMsINC code: MMs02067555
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1cc(NC(=O)CSC2=NC(=O)N(C3=C2CCC3)Cc2occc2)ccc1
InChI:   InChI=1/C20H18ClN3O3S/c21-13-4-1-5-14(10-13)22-18(25)12-28-19-16-7-2-8-17(16)24(20(26)23-19)11-15-6-3-9-27-15/h1,3-6,9-10H,2,7-8,11-12H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.901 g/mol  logS: -6.28148  SlogP: 5.3434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379721  Sterimol/B1: 3.67326  Sterimol/B2: 3.95689  Sterimol/B3: 4.61208
  Sterimol/B4: 6.39622  Sterimol/L: 19.37 
 
 Surface and Volume Properties
  Accessible surface: 672.61  Positive charged surface: 356.269  Negative charged surface: 316.341  Volume: 367.125
  Hydrophobic surface: 540.089  Hydrophilic surface: 132.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.