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CHEMDIV-ZINC04762517

 MMsINC code: MMs00949230
Type: Neutral
Formula: C23H27N3O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)NCc3ncccc3)c2C)cc1
InChI:   InChI=1/C23H27N3O4S/c1-15-10-16(2)14-26(13-15)31(28,29)19-7-8-21-20(11-19)17(3)22(30-21)23(27)25-12-18-6-4-5-9-24-18/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,25,27)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -5.02366  SlogP: 3.99922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459491  Sterimol/B1: 2.12995  Sterimol/B2: 3.73089  Sterimol/B3: 4.63645
  Sterimol/B4: 8.21902  Sterimol/L: 20.5804 
 
 Surface and Volume Properties
  Accessible surface: 724.363  Positive charged surface: 476.191  Negative charged surface: 242.244  Volume: 412.625
  Hydrophobic surface: 574.066  Hydrophilic surface: 150.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.