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AURORAFEINCHEMIE-ZINC01138948

 MMsINC code: MMs00448031
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C
InChI:   InChI=1/C22H22N4O2S/c1-12-24-20(19-15-7-3-5-9-18(15)29-21(19)25-12)26-17(22(27)28)10-13-11-23-16-8-4-2-6-14(13)16/h2,4,6,8,11,17,23H,3,5,7,9-10H2,1H3,(H,27,28)(H,24,25,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=79.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -5.8566  SlogP: 4.46753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.45794  Sterimol/B1: 2.38253  Sterimol/B2: 4.20577  Sterimol/B3: 7.82793
  Sterimol/B4: 8.13743  Sterimol/L: 13.3837 
 
 Surface and Volume Properties
  Accessible surface: 610.677  Positive charged surface: 381.532  Negative charged surface: 223.698  Volume: 374.5
  Hydrophobic surface: 449.362  Hydrophilic surface: 161.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00448032
AURORAFEINCHEMIE-ZINC01138948