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OTAVA-ZINC05016608

 MMsINC code: MMs02587438
Type: Neutral
Formula: C15H19N3O4S2
SMILES:   S1\C(=N\CC)\N(CC)C(=O)C1CC(=O)Nc1sccc1C(OC)=O
InChI:   InChI=1/C15H19N3O4S2/c1-4-16-15-18(5-2)13(20)10(24-15)8-11(19)17-12-9(6-7-23-12)14(21)22-3/h6-7,10H,4-5,8H2,1-3H3,(H,17,19)/b16-15+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=88.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.466 g/mol  logS: -4.21539  SlogP: 2.2031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711994  Sterimol/B1: 2.4644  Sterimol/B2: 4.69267  Sterimol/B3: 5.14061
  Sterimol/B4: 6.32966  Sterimol/L: 18.188 
 
 Surface and Volume Properties
  Accessible surface: 618.511  Positive charged surface: 383.87  Negative charged surface: 234.641  Volume: 322.5
  Hydrophobic surface: 427.249  Hydrophilic surface: 191.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.