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COMGENEX-ZINC06695243

 MMsINC code: MMs01186840
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)N(Cc1ccccc1)C)C
InChI:   InChI=1/C21H21N3O2S/c1-15-11-19(24(2)13-16-7-4-3-5-8-16)23-21(22-15)27-14-17-9-6-10-18(12-17)20(25)26/h3-12H,13-14H2,1-2H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=52.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.96814  SlogP: 4.94472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784746  Sterimol/B1: 2.20324  Sterimol/B2: 2.51779  Sterimol/B3: 5.87785
  Sterimol/B4: 9.99844  Sterimol/L: 17.2139 
 
 Surface and Volume Properties
  Accessible surface: 670.338  Positive charged surface: 409.138  Negative charged surface: 261.2  Volume: 369.125
  Hydrophobic surface: 513.958  Hydrophilic surface: 156.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01186841
COMGENEX-ZINC06695243