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OTAVA-ZINC00955653

 MMsINC code: MMs02558125
Type: Neutral
Formula: C23H21N3O4S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1OCC)C2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C23H21N3O4S/c1-3-30-19-7-5-4-6-18(19)25-20(27)12-26-14-24-22-21(23(26)28)17(13-31-22)15-8-10-16(29-2)11-9-15/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.504 g/mol  logS: -6.79753  SlogP: 4.5767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116188  Sterimol/B1: 2.24403  Sterimol/B2: 6.12671  Sterimol/B3: 7.04681
  Sterimol/B4: 7.44873  Sterimol/L: 17.4453 
 
 Surface and Volume Properties
  Accessible surface: 715.111  Positive charged surface: 455.224  Negative charged surface: 259.886  Volume: 395.75
  Hydrophobic surface: 589.058  Hydrophilic surface: 126.053
 
 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.