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PUBCHEM-ZINC05778841

 MMsINC code: MMs03383201
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H21N3O2S/c1-12-5-9-17(10-6-12)21-18(24)15(4)26-20-23-22-19(25-20)16-8-7-13(2)14(3)11-16/h5-11,15H,1-4H3,(H,21,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=94.2162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -8.72045  SlogP: 4.78116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122621  Sterimol/B1: 2.51597  Sterimol/B2: 3.3708  Sterimol/B3: 4.17004
  Sterimol/B4: 4.75002  Sterimol/L: 22.3053 
 
 Surface and Volume Properties
  Accessible surface: 669.265  Positive charged surface: 371.281  Negative charged surface: 297.984  Volume: 353.625
  Hydrophobic surface: 520.162  Hydrophilic surface: 149.103
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.