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ASINEX-ZINC00893978

 MMsINC code: MMs00210751
Type: Neutral
Formula: C21H20ClN3O4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)Nc2cccnc2)ccc1OC
InChI:   InChI=1/C21H20ClN3O4S/c1-15-5-8-18(9-6-15)30(27,28)25(17-7-10-20(29-2)19(22)12-17)14-21(26)24-16-4-3-11-23-13-16/h3-13H,14H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=120.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.927 g/mol  logS: -5.11918  SlogP: 3.88602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765486  Sterimol/B1: 3.74439  Sterimol/B2: 4.63421  Sterimol/B3: 4.73001
  Sterimol/B4: 10.6497  Sterimol/L: 17.9319 
 
 Surface and Volume Properties
  Accessible surface: 697.846  Positive charged surface: 420.608  Negative charged surface: 277.238  Volume: 393.75
  Hydrophobic surface: 596.379  Hydrophilic surface: 101.467
 
 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.