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CHEMDIV-ZINC06819255

 MMsINC code: MMs01042776
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1ccccc1NC(=O)c1n(cc(S(=O)(=O)N2CCc3c2cccc3)c1)C
InChI:   InChI=1/C20H18ClN3O3S/c1-23-13-15(12-19(23)20(25)22-17-8-4-3-7-16(17)21)28(26,27)24-11-10-14-6-2-5-9-18(14)24/h2-9,12-13H,10-11H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=94.8515 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: 0.0722842  Sterimol/B1: 2.07994  Sterimol/B2: 3.88564  Sterimol/B3: 4.59677
  Sterimol/B4: 8.1339  Sterimol/L: 18.3487 
 
 Surface and Volume Properties
  Accessible surface: 645.764  Positive charged surface: 347.784  Negative charged surface: 297.98  Volume: 363.375
  Hydrophobic surface: 545.791  Hydrophilic surface: 99.973
 
 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.