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MAYBRIDGE-ZINC01047466

 MMsINC code: MMs02156988
Type: Neutral
Formula: C21H24N2O2S
SMILES:   S(=O)(=O)(C1=C(C)C(N(Cc2cccc(C)c2C)C1=N)C)c1ccccc1
InChI:   InChI=1/C21H24N2O2S/c1-14-9-8-10-18(15(14)2)13-23-17(4)16(3)20(21(23)22)26(24,25)19-11-6-5-7-12-19/h5-12,17,22H,13H2,1-4H3/b22-21-/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=89.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.57302  SlogP: 4.49911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256378  Sterimol/B1: 2.34796  Sterimol/B2: 3.81261  Sterimol/B3: 6.2772
  Sterimol/B4: 7.3801  Sterimol/L: 12.6521 
 
 Surface and Volume Properties
  Accessible surface: 602.173  Positive charged surface: 330.686  Negative charged surface: 271.487  Volume: 358.5
  Hydrophobic surface: 501.209  Hydrophilic surface: 100.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02156989
MAYBRIDGE-ZINC01047466


MMs02156991
MAYBRIDGE-ZINC01047466


MMs02156990
MAYBRIDGE-ZINC01047466


MMs02156992
MAYBRIDGE-ZINC01047466