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ANALYTICONDISCOVERY-ZINC08295986

 MMsINC code: MMs00039285
Type: Neutral
Formula: C19H30N2O4S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCCC)c1ccc(OC)cc1
InChI:   InChI=1/C19H30N2O4S/c1-4-11-20-19(22)13-16-10-12-21(14-15(16)5-2)26(23,24)18-8-6-17(25-3)7-9-18/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,20,22)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.525 g/mol  logS: -3.27799  SlogP: 2.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407038  Sterimol/B1: 2.74895  Sterimol/B2: 3.2392  Sterimol/B3: 4.34544
  Sterimol/B4: 8.56485  Sterimol/L: 20.7373 
 
 Surface and Volume Properties
  Accessible surface: 657.608  Positive charged surface: 474.645  Negative charged surface: 182.963  Volume: 372.5
  Hydrophobic surface: 522.934  Hydrophilic surface: 134.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.