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ASINEX-ZINC00889729

 MMsINC code: MMs00209163
Type: Neutral
Formula: C21H20ClN3O4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2cccnc2)c(OC)cc1
InChI:   InChI=1/C21H20ClN3O4S/c1-29-20-10-9-17(22)12-19(20)25(30(27,28)18-7-3-2-4-8-18)15-21(26)24-14-16-6-5-11-23-13-16/h2-13H,14-15H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=104.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.927 g/mol  logS: -4.5893  SlogP: 3.5217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112677  Sterimol/B1: 2.26447  Sterimol/B2: 2.36922  Sterimol/B3: 7.33812
  Sterimol/B4: 10.2569  Sterimol/L: 17.399 
 
 Surface and Volume Properties
  Accessible surface: 695.59  Positive charged surface: 415.654  Negative charged surface: 279.937  Volume: 394.625
  Hydrophobic surface: 597.949  Hydrophilic surface: 97.641
 
 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.