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IBS-ZINC06719936

 MMsINC code: MMs01967127
Type: Neutral
Formula: C17H24N2O5S2
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CCSC)C(O)=O)c1ccccc1
InChI:   InChI=1/C17H24N2O5S2/c1-25-12-9-15(17(21)22)18-16(20)13-7-10-19(11-8-13)26(23,24)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,18,20)(H,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=41.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.52 g/mol  logS: -2.96936  SlogP: 1.4098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842002  Sterimol/B1: 2.99741  Sterimol/B2: 3.73948  Sterimol/B3: 3.88293
  Sterimol/B4: 7.89663  Sterimol/L: 17.2871 
 
 Surface and Volume Properties
  Accessible surface: 645.436  Positive charged surface: 383.852  Negative charged surface: 261.584  Volume: 357.125
  Hydrophobic surface: 436.809  Hydrophilic surface: 208.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01967128
IBS-ZINC06719936