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PUBCHEM-ZINC05865286

 MMsINC code: MMs03423443
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-/m1/s1

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Potential Energy
Epot(MMFF94)=76.4814 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: 0.019301  Sterimol/B1: 3.023  Sterimol/B2: 3.58709  Sterimol/B3: 3.88403
  Sterimol/B4: 7.20717  Sterimol/L: 23.9303 
 
 Surface and Volume Properties
  Accessible surface: 753.217  Positive charged surface: 439.334  Negative charged surface: 313.884  Volume: 409.125
  Hydrophobic surface: 551.078  Hydrophilic surface: 202.139
 
 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.