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PUBCHEM-ZINC00745608

 MMsINC code: MMs02736285
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C(C)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C21H25N3O2S/c1-14(2)21-24(20(26)17-9-5-4-7-15(17)3)18(13-27-21)19(25)23-12-16-8-6-10-22-11-16/h4-11,14,18,21H,12-13H2,1-3H3,(H,23,25)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.33347  SlogP: 3.51252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105457  Sterimol/B1: 2.5345  Sterimol/B2: 3.18706  Sterimol/B3: 5.17253
  Sterimol/B4: 8.18469  Sterimol/L: 17.439 
 
 Surface and Volume Properties
  Accessible surface: 625.548  Positive charged surface: 410.184  Negative charged surface: 215.364  Volume: 373
  Hydrophobic surface: 503.466  Hydrophilic surface: 122.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.