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PUBCHEM-ZINC03759102

 MMsINC code: MMs03072798
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1c2c(cc1C(N1CCC(CC1)C(O)=O)c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C23H25NO3S/c1-2-27-19-9-7-16(8-10-19)22(24-13-11-17(12-14-24)23(25)26)21-15-18-5-3-4-6-20(18)28-21/h3-10,15,17,22H,2,11-14H2,1H3,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -5.35987  SlogP: 5.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15279  Sterimol/B1: 3.61521  Sterimol/B2: 5.26057  Sterimol/B3: 7.09629
  Sterimol/B4: 7.96861  Sterimol/L: 14.7112 
 
 Surface and Volume Properties
  Accessible surface: 667.566  Positive charged surface: 428.518  Negative charged surface: 233.926  Volume: 381.875
  Hydrophobic surface: 546.821  Hydrophilic surface: 120.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.