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CHEMBRIDGE-ZINC01056217

 MMsINC code: MMs00654868
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.391 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: 0.0945519  Sterimol/B1: 2.53097  Sterimol/B2: 4.00093  Sterimol/B3: 4.66132
  Sterimol/B4: 11.3981  Sterimol/L: 17.2617 
 
 Surface and Volume Properties
  Accessible surface: 695.274  Positive charged surface: 474.935  Negative charged surface: 220.339  Volume: 393.5
  Hydrophobic surface: 591.142  Hydrophilic surface: 104.132
 
 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.