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COMGENEX-ZINC04571802

 MMsINC code: MMs01147314
Type: Ionized
Formula: C18H22N3O4S-
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)/p-1

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Potential Energy
Epot(MMFF94)=57.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.457 g/mol  logS: -3.82132  SlogP: 2.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837838  Sterimol/B1: 3.81816  Sterimol/B2: 4.75649  Sterimol/B3: 6.06371
  Sterimol/B4: 7.29882  Sterimol/L: 16.4156 
 
 Surface and Volume Properties
  Accessible surface: 670.674  Positive charged surface: 413.312  Negative charged surface: 257.362  Volume: 356.75
  Hydrophobic surface: 500.027  Hydrophilic surface: 170.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01147313
COMGENEX-ZINC04571802