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PUBCHEM-ZINC05865278

MMsINC code: MMs03423440

Type: Neutral
Formula: C23H27N3O2S
SMILES:   S(CC(=O)NC(C)c1ccc(cc1)CC(C)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C23H27N3O2S/c1-15(2)13-18-7-11-19(12-8-18)17(4)24-21(27)14-29-23-26-25-22(28-23)20-9-5-16(3)6-10-20/h5-12,15,17H,13-14H2,1-4H3,(H,24,27)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=76.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -9.73623  SlogP: 5.30849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189644  Sterimol/B1: 3.27907  Sterimol/B2: 3.44689  Sterimol/B3: 3.81294
  Sterimol/B4: 6.12212  Sterimol/L: 25.1308 
 
 Surface and Volume Properties
  Accessible surface: 752.156  Positive charged surface: 440.229  Negative charged surface: 311.927  Volume: 406.625
  Hydrophobic surface: 551.124  Hydrophilic surface: 201.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.