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NCID-ZINC05850176

 MMsINC code: MMs02507670
Type: Neutral
Formula: C22H29NO3S
SMILES:   S1(OCC(OCc2ccccc2)C(N1C(C)c1ccccc1)CC(C)C)=O
InChI:   InChI=1/C22H29NO3S/c1-17(2)14-21-22(25-15-19-10-6-4-7-11-19)16-26-27(24)23(21)18(3)20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21+,22+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.544 g/mol  logS: -5.59253  SlogP: 5.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239466  Sterimol/B1: 2.50937  Sterimol/B2: 4.41304  Sterimol/B3: 5.03456
  Sterimol/B4: 8.6745  Sterimol/L: 16.0795 
 
 Surface and Volume Properties
  Accessible surface: 627.452  Positive charged surface: 386.752  Negative charged surface: 240.7  Volume: 383.5
  Hydrophobic surface: 518.3  Hydrophilic surface: 109.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.