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CHEMDIV-ZINC06771106

 MMsINC code: MMs01019193
Type: Neutral
Formula: C19H26N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(OC)cc1)c1c(n(nc1C)C)C
InChI:   InChI=1/C19H26N4O4S/c1-13-18(14(2)22(3)21-13)28(25,26)23-11-5-6-15(12-23)19(24)20-16-7-9-17(27-4)10-8-16/h7-10,15H,5-6,11-12H2,1-4H3,(H,20,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=79.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -2.61094  SlogP: 2.44414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437378  Sterimol/B1: 2.34885  Sterimol/B2: 3.16741  Sterimol/B3: 4.88773
  Sterimol/B4: 8.32351  Sterimol/L: 20.4287 
 
 Surface and Volume Properties
  Accessible surface: 656.266  Positive charged surface: 452.954  Negative charged surface: 203.312  Volume: 375.5
  Hydrophobic surface: 545.095  Hydrophilic surface: 111.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.