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OTAVA-ZINC00634572

 MMsINC code: MMs02555796
Type: Neutral
Formula: C20H19N3O2S
SMILES:   s1c2c(nc1-c1c(n[nH]c1C)-c1cc(CCC)c(O)cc1O)cccc2
InChI:   InChI=1/C20H19N3O2S/c1-3-6-12-9-13(16(25)10-15(12)24)19-18(11(2)22-23-19)20-21-14-7-4-5-8-17(14)26-20/h4-5,7-10,24-25H,3,6H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=92.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -6.36727  SlogP: 5.02549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159815  Sterimol/B1: 2.13527  Sterimol/B2: 4.47263  Sterimol/B3: 6.22653
  Sterimol/B4: 8.13511  Sterimol/L: 13.9316 
 
 Surface and Volume Properties
  Accessible surface: 611.939  Positive charged surface: 385.082  Negative charged surface: 226.857  Volume: 341.375
  Hydrophobic surface: 426.645  Hydrophilic surface: 185.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.