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PUBCHEM-ZINC00745147

 MMsINC code: MMs02736197
Type: Neutral
Formula: C21H30N2O4S
SMILES:   S1CC(N(C(=O)Nc2ccc(OC)cc2)C1C1CCCCC1)C(OC(C)C)=O
InChI:   InChI=1/C21H30N2O4S/c1-14(2)27-20(24)18-13-28-19(15-7-5-4-6-8-15)23(18)21(25)22-16-9-11-17(26-3)12-10-16/h9-12,14-15,18-19H,4-8,13H2,1-3H3,(H,22,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.547 g/mol  logS: -5.63099  SlogP: 4.5025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160007  Sterimol/B1: 2.88913  Sterimol/B2: 3.10302  Sterimol/B3: 5.48147
  Sterimol/B4: 11.4302  Sterimol/L: 14.7627 
 
 Surface and Volume Properties
  Accessible surface: 690.472  Positive charged surface: 491.509  Negative charged surface: 198.964  Volume: 391.125
  Hydrophobic surface: 579.34  Hydrophilic surface: 111.132
 
 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.