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CHEMDIV-ZINC06745851

 MMsINC code: MMs01009034
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(ccc1)CC)c1cccnc1
InChI:   InChI=1/C19H23N3O3S/c1-2-15-6-3-8-17(12-15)21-19(23)16-7-5-11-22(14-16)26(24,25)18-9-4-10-20-13-18/h3-4,6,8-10,12-13,16H,2,5,7,11,14H2,1H3,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -3.33473  SlogP: 2.68337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105354  Sterimol/B1: 2.34833  Sterimol/B2: 4.99026  Sterimol/B3: 5.35899
  Sterimol/B4: 6.05135  Sterimol/L: 16.7558 
 
 Surface and Volume Properties
  Accessible surface: 623.478  Positive charged surface: 404.015  Negative charged surface: 219.463  Volume: 349.875
  Hydrophobic surface: 493.02  Hydrophilic surface: 130.458
 
 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.