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CHEMDIV-ZINC03017665

 MMsINC code: MMs00902454
Type: Neutral
Formula: C23H19N3O4S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1cc3OCCOc3cc1)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C23H19N3O4S/c1-14-2-4-15(5-3-14)17-12-31-22-21(17)23(28)26(13-24-22)11-20(27)25-16-6-7-18-19(10-16)30-9-8-29-18/h2-7,10,12-13H,8-9,11H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=104.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.488 g/mol  logS: -7.09308  SlogP: 4.24902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636321  Sterimol/B1: 2.02188  Sterimol/B2: 3.44658  Sterimol/B3: 4.41762
  Sterimol/B4: 10.4566  Sterimol/L: 17.7644 
 
 Surface and Volume Properties
  Accessible surface: 687.835  Positive charged surface: 426.462  Negative charged surface: 261.373  Volume: 388.375
  Hydrophobic surface: 573.308  Hydrophilic surface: 114.527
 
 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.