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IFLAB-ZINC04338592

 MMsINC code: MMs02043483
Type: Neutral
Formula: C16H23N3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCO)c1ccc(cc1)C
InChI:   InChI=1/C16H23N3O6S/c1-12-3-5-13(6-4-12)26(23,24)19-8-2-10-25-14(19)11-18-16(22)15(21)17-7-9-20/h3-6,14,20H,2,7-11H2,1H3,(H,17,21)(H,18,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=98.1386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.441 g/mol  logS: -2.28894  SlogP: -1.04318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100676  Sterimol/B1: 2.53963  Sterimol/B2: 3.74569  Sterimol/B3: 3.87418
  Sterimol/B4: 9.93775  Sterimol/L: 17.6585 
 
 Surface and Volume Properties
  Accessible surface: 628.497  Positive charged surface: 438.003  Negative charged surface: 190.494  Volume: 336.75
  Hydrophobic surface: 462.408  Hydrophilic surface: 166.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.