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CHEMDIV-ZINC04919475

 MMsINC code: MMs00967199
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cccc(C)c1C)c1cccnc1
InChI:   InChI=1/C19H23N3O3S/c1-14-6-3-9-18(15(14)2)21-19(23)16-7-5-11-22(13-16)26(24,25)17-8-4-10-20-12-17/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -2.97998  SlogP: 2.73784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122903  Sterimol/B1: 3.73258  Sterimol/B2: 4.89595  Sterimol/B3: 5.24042
  Sterimol/B4: 5.30003  Sterimol/L: 16.3428 
 
 Surface and Volume Properties
  Accessible surface: 607.064  Positive charged surface: 382.409  Negative charged surface: 224.654  Volume: 346.125
  Hydrophobic surface: 504.794  Hydrophilic surface: 102.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.