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PUBCHEM-ZINC06224371

 MMsINC code: MMs03619399
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   s1cc(nc1C(N)CC)C(=O)NC(C(OCC)=O)CSCc1ccccc1
InChI:   InChI=1/C19H25N3O3S2/c1-3-14(20)18-22-15(12-27-18)17(23)21-16(19(24)25-4-2)11-26-10-13-8-6-5-7-9-13/h5-9,12,14,16H,3-4,10-11,20H2,1-2H3,(H,21,23)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=72.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -4.07444  SlogP: 3.5097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882612  Sterimol/B1: 2.37166  Sterimol/B2: 5.83359  Sterimol/B3: 7.33545
  Sterimol/B4: 8.25042  Sterimol/L: 16.2822 
 
 Surface and Volume Properties
  Accessible surface: 733.681  Positive charged surface: 455.519  Negative charged surface: 278.161  Volume: 383.375
  Hydrophobic surface: 541.212  Hydrophilic surface: 192.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.