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CHEMDIV-ZINC04919360

 MMsINC code: MMs00967172
Type: Neutral
Formula: C19H27N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCC=1CCCCC=1)c1cccnc1
InChI:   InChI=1/C19H27N3O3S/c23-19(21-12-10-16-6-2-1-3-7-16)17-8-5-13-22(15-17)26(24,25)18-9-4-11-20-14-18/h4,6,9,11,14,17H,1-3,5,7-8,10,12-13,15H2,(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -2.48908  SlogP: 2.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588074  Sterimol/B1: 2.41891  Sterimol/B2: 3.61495  Sterimol/B3: 4.55142
  Sterimol/B4: 8.04641  Sterimol/L: 17.9635 
 
 Surface and Volume Properties
  Accessible surface: 640.463  Positive charged surface: 457.195  Negative charged surface: 183.268  Volume: 360.125
  Hydrophobic surface: 515.892  Hydrophilic surface: 124.571
 
 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.