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OTAVA-ZINC01787575

 MMsINC code: MMs02563383
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2ncnc(SCC(OC3CCCCC3)=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C21H22N2O2S2/c1-14-18(15-8-4-2-5-9-15)19-20(22-13-23-21(19)27-14)26-12-17(24)25-16-10-6-3-7-11-16/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=79.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -8.50441  SlogP: 5.63472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0495136  Sterimol/B1: 3.59419  Sterimol/B2: 3.70887  Sterimol/B3: 4.98972
  Sterimol/B4: 7.45443  Sterimol/L: 18.0529 
 
 Surface and Volume Properties
  Accessible surface: 651.976  Positive charged surface: 435.474  Negative charged surface: 212.601  Volume: 371.75
  Hydrophobic surface: 548.469  Hydrophilic surface: 103.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.