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PUBCHEM-ZINC00325574

 MMsINC code: MMs02654751
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccccc1C)C1CC1)C
InChI:   InChI=1/C17H19N3O2S/c1-11-5-3-4-6-14(11)16(22)20(13-7-8-13)10-15(21)19-17-18-9-12(2)23-17/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.23251  SlogP: 3.00324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187996  Sterimol/B1: 2.03752  Sterimol/B2: 4.84269  Sterimol/B3: 6.48704
  Sterimol/B4: 6.96308  Sterimol/L: 14.5567 
 
 Surface and Volume Properties
  Accessible surface: 583.294  Positive charged surface: 362.731  Negative charged surface: 220.563  Volume: 312.25
  Hydrophobic surface: 474.833  Hydrophilic surface: 108.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.