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NIH-ZINC04195290

 MMsINC code: MMs02533209
Type: Neutral
Formula: C20H32N2O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OC1CCCCC1CN(C)C)=O
InChI:   InChI=1/C20H32N2O4S/c1-5-22(6-2)27(24,25)18-13-11-16(12-14-18)20(23)26-19-10-8-7-9-17(19)15-21(3)4/h11-14,17,19H,5-10,15H2,1-4H3/t17-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=54.7279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.552 g/mol  logS: -3.57818  SlogP: 2.9943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795698  Sterimol/B1: 3.29805  Sterimol/B2: 3.70927  Sterimol/B3: 4.89333
  Sterimol/B4: 7.38289  Sterimol/L: 17.3564 
 
 Surface and Volume Properties
  Accessible surface: 673.966  Positive charged surface: 483.204  Negative charged surface: 190.761  Volume: 391.5
  Hydrophobic surface: 554.228  Hydrophilic surface: 119.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02533210
NIH-ZINC04195290