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PUBCHEM-ZINC06030228

 MMsINC code: MMs03502686
Type: Neutral
Formula: C20H29NO4S
SMILES:   S(=O)(=O)(N(C(C(O)c1ccccc1)C)C)CC12CCC(CC1=O)C2(C)C
InChI:   InChI=1/C20H29NO4S/c1-14(18(23)15-8-6-5-7-9-15)21(4)26(24,25)13-20-11-10-16(12-17(20)22)19(20,2)3/h5-9,14,16,18,23H,10-13H2,1-4H3/t14-,16+,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.521 g/mol  logS: -3.53467  SlogP: 2.861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118434  Sterimol/B1: 2.52489  Sterimol/B2: 3.95027  Sterimol/B3: 4.30274
  Sterimol/B4: 6.79647  Sterimol/L: 15.9494 
 
 Surface and Volume Properties
  Accessible surface: 566.311  Positive charged surface: 363.91  Negative charged surface: 202.401  Volume: 362.5
  Hydrophobic surface: 446.677  Hydrophilic surface: 119.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.