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COMGENEX-ZINC06764698

 MMsINC code: MMs01200125
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)N(CCC)C)-c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-3-12-25(2)20-14-19(17-9-5-4-6-10-17)23-22(24-20)28-15-16-8-7-11-18(13-16)21(26)27/h4-11,13-14H,3,12,15H2,1-2H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=52.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.81101  SlogP: 5.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625307  Sterimol/B1: 3.79793  Sterimol/B2: 4.54623  Sterimol/B3: 5.09747
  Sterimol/B4: 8.81153  Sterimol/L: 18.7492 
 
 Surface and Volume Properties
  Accessible surface: 692.333  Positive charged surface: 419.234  Negative charged surface: 267.829  Volume: 382.625
  Hydrophobic surface: 497.873  Hydrophilic surface: 194.46
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01200126
COMGENEX-ZINC06764698