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MAYBRIDGE-ZINC01031915

 MMsINC code: MMs02149685
Type: Neutral
Formula: C21H15ClFN3O2S
SMILES:   Clc1cc(-n2nc(C)c(C(Sc3ccccc3)=O)c2-c2noc(c2)C)ccc1F
InChI:   InChI=1/C21H15ClFN3O2S/c1-12-10-18(25-28-12)20-19(21(27)29-15-6-4-3-5-7-15)13(2)24-26(20)14-8-9-17(23)16(22)11-14/h3-11H,1-2H3

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Potential Energy
Epot(MMFF94)=118.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.887 g/mol  logS: -7.38178  SlogP: 5.86914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301879  Sterimol/B1: 2.27447  Sterimol/B2: 3.04782  Sterimol/B3: 4.14488
  Sterimol/B4: 10.4804  Sterimol/L: 17.5294 
 
 Surface and Volume Properties
  Accessible surface: 641.326  Positive charged surface: 274.814  Negative charged surface: 366.513  Volume: 369.375
  Hydrophobic surface: 567.456  Hydrophilic surface: 73.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.