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IFLAB-ZINC04337027

 MMsINC code: MMs02042882
Type: Neutral
Formula: C16H23N3O5S
SMILES:   S(=O)(=O)(N1CCOC1CNC(=O)C(=O)NCC(C)C)c1ccccc1
InChI:   InChI=1/C16H23N3O5S/c1-12(2)10-17-15(20)16(21)18-11-14-19(8-9-24-14)25(22,23)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=54.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.442 g/mol  logS: -2.54654  SlogP: -0.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655429  Sterimol/B1: 2.02487  Sterimol/B2: 3.75421  Sterimol/B3: 4.50045
  Sterimol/B4: 7.39926  Sterimol/L: 19.5776 
 
 Surface and Volume Properties
  Accessible surface: 629.336  Positive charged surface: 400.474  Negative charged surface: 228.862  Volume: 335.5
  Hydrophobic surface: 443.654  Hydrophilic surface: 185.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.