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NCID-ZINC01629634

 MMsINC code: MMs02275117
Type: Neutral
Formula: C17H22N2O5S
SMILES:   S1(=O)(=O)N2C(CCC2)C(=O)N(CC1)C(=O)C(OCc1ccccc1)C
InChI:   InChI=1/C17H22N2O5S/c1-13(24-12-14-6-3-2-4-7-14)16(20)18-10-11-25(22,23)19-9-5-8-15(19)17(18)21/h2-4,6-7,13,15H,5,8-12H2,1H3/t13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=120.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.438 g/mol  logS: -2.86744  SlogP: 1.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932366  Sterimol/B1: 2.36978  Sterimol/B2: 2.72361  Sterimol/B3: 5.99543
  Sterimol/B4: 6.38256  Sterimol/L: 17.0155 
 
 Surface and Volume Properties
  Accessible surface: 587.95  Positive charged surface: 345.836  Negative charged surface: 242.115  Volume: 327.125
  Hydrophobic surface: 443.608  Hydrophilic surface: 144.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.