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NIH-ZINC04111942

 MMsINC code: MMs02532426
Type: Neutral
Formula: C23H28N4O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(OC)cc(OC)c1)c1ccc(cc1)C)c1c(n(nc1C)C
)C
InChI:   InChI=1/C23H28N4O5S/c1-15-7-9-19(10-8-15)27(33(29,30)23-16(2)25-26(4)17(23)3)14-22(28)24-18-11-20(31-5)13-21(12-18)32-6/h7-13H,14H2,1-6H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=133.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.566 g/mol  logS: -4.65024  SlogP: 3.55576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993701  Sterimol/B1: 2.08127  Sterimol/B2: 3.96735  Sterimol/B3: 5.61923
  Sterimol/B4: 11.4835  Sterimol/L: 19.1672 
 
 Surface and Volume Properties
  Accessible surface: 754.21  Positive charged surface: 525.51  Negative charged surface: 228.7  Volume: 435.375
  Hydrophobic surface: 639.427  Hydrophilic surface: 114.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.