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CHEMBRIDGE-ZINC01056216

 MMsINC code: MMs00654867
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccccc2OC)c1NC(=O)c1cccnc1)C
InChI:   InChI=1/C23H23N3O3S/c1-14-9-10-16-19(12-14)30-23(26-21(27)15-6-5-11-24-13-15)20(16)22(28)25-17-7-3-4-8-18(17)29-2/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,25,28)(H,26,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.68614  SlogP: 4.78104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976202  Sterimol/B1: 2.30755  Sterimol/B2: 4.21661  Sterimol/B3: 4.41503
  Sterimol/B4: 11.3471  Sterimol/L: 17.3038 
 
 Surface and Volume Properties
  Accessible surface: 690.873  Positive charged surface: 476.548  Negative charged surface: 214.324  Volume: 393.125
  Hydrophobic surface: 589.759  Hydrophilic surface: 101.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.