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CHEMDIV-ZINC06930162

 MMsINC code: MMs01063789
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C21H22N2O2S/c1-14-12-15-6-2-5-9-21(15)23(14)26(24,25)16-10-11-20-18(13-16)17-7-3-4-8-19(17)22-20/h2,5-6,9-11,13-14,22H,3-4,7-8,12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.01209  SlogP: 4.18651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903952  Sterimol/B1: 2.42697  Sterimol/B2: 3.57722  Sterimol/B3: 4.91915
  Sterimol/B4: 8.15712  Sterimol/L: 16.3522 
 
 Surface and Volume Properties
  Accessible surface: 596.518  Positive charged surface: 379.785  Negative charged surface: 211.334  Volume: 345.375
  Hydrophobic surface: 503.437  Hydrophilic surface: 93.081
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.