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PUBCHEM-ZINC00745606

 MMsINC code: MMs02736283
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.332 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: 0.179658  Sterimol/B1: 2.32839  Sterimol/B2: 3.74483  Sterimol/B3: 6.57423
  Sterimol/B4: 7.86843  Sterimol/L: 15.5486 
 
 Surface and Volume Properties
  Accessible surface: 622.093  Positive charged surface: 413.841  Negative charged surface: 208.252  Volume: 372.875
  Hydrophobic surface: 501.626  Hydrophilic surface: 120.467
 
 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.