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PUBCHEM-ZINC06869244

 MMsINC code: MMs03883428
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c(ccc1C(=O)N1CCCc2c1cccc2)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C24H23N3OS/c1-2-15-26-20-12-6-4-10-18(20)25-23(26)21-13-14-22(29-21)24(28)27-16-7-9-17-8-3-5-11-19(17)27/h3-6,8,10-14H,2,7,9,15-16H2,1H3

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Potential Energy
Epot(MMFF94)=128.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -6.93834  SlogP: 6.03417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740725  Sterimol/B1: 2.32164  Sterimol/B2: 2.55065  Sterimol/B3: 6.11993
  Sterimol/B4: 8.30414  Sterimol/L: 19.4817 
 
 Surface and Volume Properties
  Accessible surface: 658.363  Positive charged surface: 393.257  Negative charged surface: 265.105  Volume: 386.25
  Hydrophobic surface: 586.952  Hydrophilic surface: 71.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.