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NIH-ZINC02876979

 MMsINC code: MMs02524698
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC1OCCC1)c1cc(ccc1OC)C
InChI:   InChI=1/C19H28N2O5S/c1-14-7-8-17(25-2)18(11-14)27(23,24)21-9-3-5-15(13-21)19(22)20-12-16-6-4-10-26-16/h7-8,11,15-16H,3-6,9-10,12-13H2,1-2H3,(H,20,22)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -2.99919  SlogP: 1.69952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13674  Sterimol/B1: 1.969  Sterimol/B2: 4.3613  Sterimol/B3: 4.89641
  Sterimol/B4: 9.02524  Sterimol/L: 16.0167 
 
 Surface and Volume Properties
  Accessible surface: 653.203  Positive charged surface: 472.848  Negative charged surface: 180.355  Volume: 370.75
  Hydrophobic surface: 548.279  Hydrophilic surface: 104.924
 
 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.