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CHEMDIV-ZINC05050055

 MMsINC code: MMs00983262
Type: Neutral
Formula: C21H21NO3S
SMILES:   s1c2-c3c(OCc2cc1C(=O)NC(CCc1occc1)C)cccc3C
InChI:   InChI=1/C21H21NO3S/c1-13-5-3-7-17-19(13)20-15(12-25-17)11-18(26-20)21(23)22-14(2)8-9-16-6-4-10-24-16/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -6.48948  SlogP: 5.22639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495771  Sterimol/B1: 3.3391  Sterimol/B2: 3.42393  Sterimol/B3: 4.40506
  Sterimol/B4: 7.5387  Sterimol/L: 18.0774 
 
 Surface and Volume Properties
  Accessible surface: 639.802  Positive charged surface: 368.006  Negative charged surface: 271.796  Volume: 352.5
  Hydrophobic surface: 549.483  Hydrophilic surface: 90.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.