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PUBCHEM-ZINC00745722

 MMsINC code: MMs02736336
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S1CC(N(C(=O)c2ccc(OC)cc2)C1C(C)(C)C)C(=O)NCc1occc1
InChI:   InChI=1/C21H26N2O4S/c1-21(2,3)20-23(19(25)14-7-9-15(26-4)10-8-14)17(13-28-20)18(24)22-12-16-6-5-11-27-16/h5-11,17,20H,12-13H2,1-4H3,(H,22,24)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -5.12141  SlogP: 3.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106641  Sterimol/B1: 2.22384  Sterimol/B2: 3.02185  Sterimol/B3: 5.43388
  Sterimol/B4: 8.05044  Sterimol/L: 18.9131 
 
 Surface and Volume Properties
  Accessible surface: 645.741  Positive charged surface: 407.619  Negative charged surface: 238.122  Volume: 378.625
  Hydrophobic surface: 502.503  Hydrophilic surface: 143.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.