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ANALYTICONDISCOVERY-ZINC05433631

 MMsINC code: MMs00037436
Type: Neutral
Formula: C19H30N2O5S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCCOC)c1ccc(OC)cc1
InChI:   InChI=1/C19H30N2O5S/c1-4-15-14-21(11-9-16(15)13-19(22)20-10-12-25-2)27(23,24)18-7-5-17(26-3)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3,(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)=76.8337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.524 g/mol  logS: -2.89165  SlogP: 1.8847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117232  Sterimol/B1: 2.46952  Sterimol/B2: 5.4383  Sterimol/B3: 6.08994
  Sterimol/B4: 6.90023  Sterimol/L: 17.749 
 
 Surface and Volume Properties
  Accessible surface: 643.74  Positive charged surface: 490.462  Negative charged surface: 153.278  Volume: 375.625
  Hydrophobic surface: 514.797  Hydrophilic surface: 128.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.