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ENAMINE-ZINC03411021

 MMsINC code: MMs01425739
Type: Neutral
Formula: C16H22N2O7S2
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCS(=O)(=O)C1)CC)c1cc2OCCOc2cc1
InChI:   InChI=1/C16H22N2O7S2/c1-2-18(10-16(19)17-12-5-8-26(20,21)11-12)27(22,23)13-3-4-14-15(9-13)25-7-6-24-14/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,17,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.491 g/mol  logS: -2.5096  SlogP: -0.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517589  Sterimol/B1: 2.55687  Sterimol/B2: 2.7804  Sterimol/B3: 5.09164
  Sterimol/B4: 7.27519  Sterimol/L: 18.6409 
 
 Surface and Volume Properties
  Accessible surface: 632.761  Positive charged surface: 393.651  Negative charged surface: 239.11  Volume: 345.25
  Hydrophobic surface: 428.281  Hydrophilic surface: 204.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.