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CHEMDIV-ZINC06819130

 MMsINC code: MMs01042639
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1cc(NC(=O)c2n(cc(S(=O)(=O)N3CCc4c3cccc4)c2)C)ccc1
InChI:   InChI=1/C20H18ClN3O3S/c1-23-13-17(12-19(23)20(25)22-16-7-4-6-15(21)11-16)28(26,27)24-10-9-14-5-2-3-8-18(14)24/h2-8,11-13H,9-10H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.901 g/mol  logS: -4.5006  SlogP: 4.04137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756515  Sterimol/B1: 2.06989  Sterimol/B2: 4.53341  Sterimol/B3: 4.55702
  Sterimol/B4: 8.09959  Sterimol/L: 18.3346 
 
 Surface and Volume Properties
  Accessible surface: 655.478  Positive charged surface: 350.514  Negative charged surface: 304.964  Volume: 364.125
  Hydrophobic surface: 549.015  Hydrophilic surface: 106.463
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.