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CHEMDIV-ZINC03029547

 MMsINC code: MMs00904979
Type: Neutral
Formula: C22H22ClN3O4S
SMILES:   Clc1c2cc(S(=O)(=O)N3CCOCC3)ccc2ncc1C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C22H22ClN3O4S/c1-15-2-4-16(5-3-15)13-25-22(27)19-14-24-20-7-6-17(12-18(20)21(19)23)31(28,29)26-8-10-30-11-9-26/h2-7,12,14H,8-11,13H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=91.7568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.954 g/mol  logS: -5.3007  SlogP: 3.41392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382056  Sterimol/B1: 3.13011  Sterimol/B2: 4.07163  Sterimol/B3: 4.96852
  Sterimol/B4: 5.39993  Sterimol/L: 21.8856 
 
 Surface and Volume Properties
  Accessible surface: 719.651  Positive charged surface: 436.653  Negative charged surface: 277.433  Volume: 402.375
  Hydrophobic surface: 591.842  Hydrophilic surface: 127.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.