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COMGENEX-ZINC04571802

 MMsINC code: MMs01147313
Type: Neutral
Formula: C18H23N3O4S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccc(cc1)C(C)C)C(O)=O
InChI:   InChI=1/C18H23N3O4S/c1-12(2)13-4-6-14(7-5-13)19-18(24)21(8-9-25-3)10-16-20-15(11-26-16)17(22)23/h4-7,11-12H,8-10H2,1-3H3,(H,19,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=64.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.56087  SlogP: 3.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622202  Sterimol/B1: 2.71495  Sterimol/B2: 4.28795  Sterimol/B3: 6.14784
  Sterimol/B4: 6.50182  Sterimol/L: 17.9863 
 
 Surface and Volume Properties
  Accessible surface: 657.286  Positive charged surface: 441.215  Negative charged surface: 216.071  Volume: 355.75
  Hydrophobic surface: 477.461  Hydrophilic surface: 179.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01147314
COMGENEX-ZINC04571802