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OTAVA-ZINC05009827

 MMsINC code: MMs02586652
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(-c2ccc(cc2)C)c1C
InChI:   InChI=1/C23H21N3O3S/c1-14-8-10-16(11-9-14)20-15(2)30-22-21(20)23(28)26(13-24-22)12-19(27)25-17-6-4-5-7-18(17)29-3/h4-11,13H,12H2,1-3H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.20725  SlogP: 4.79484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112055  Sterimol/B1: 1.97853  Sterimol/B2: 3.98353  Sterimol/B3: 4.69954
  Sterimol/B4: 10.4006  Sterimol/L: 16.409 
 
 Surface and Volume Properties
  Accessible surface: 697.002  Positive charged surface: 435.779  Negative charged surface: 261.223  Volume: 390.625
  Hydrophobic surface: 600.838  Hydrophilic surface: 96.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.