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PUBCHEM-ZINC03753106

 MMsINC code: MMs03070532
Type: Neutral
Formula: C22H27NO2S
SMILES:   S(C)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C22H27NO2S/c1-15-12-16(2)14-18(13-15)21(17-7-9-19(26-3)10-8-17)23-11-5-4-6-20(23)22(24)25/h7-10,12-14,20-21H,4-6,11H2,1-3H3,(H,24,25)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.529 g/mol  logS: -5.74346  SlogP: 5.14934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337953  Sterimol/B1: 2.19048  Sterimol/B2: 2.48239  Sterimol/B3: 6.82266
  Sterimol/B4: 9.11226  Sterimol/L: 14.6197 
 
 Surface and Volume Properties
  Accessible surface: 627.934  Positive charged surface: 404.368  Negative charged surface: 223.566  Volume: 366.875
  Hydrophobic surface: 528.721  Hydrophilic surface: 99.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.