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PUBCHEM-ZINC00321781

 MMsINC code: MMs02653552
Type: Neutral
Formula: C16H21N3O2S
SMILES:   s1cc(nc1N(CC)CC)-c1cc(NC(=O)COC)ccc1
InChI:   InChI=1/C16H21N3O2S/c1-4-19(5-2)16-18-14(11-22-16)12-7-6-8-13(9-12)17-15(20)10-21-3/h6-9,11H,4-5,10H2,1-3H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -4.17799  SlogP: 3.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249011  Sterimol/B1: 2.17565  Sterimol/B2: 2.7118  Sterimol/B3: 4.12088
  Sterimol/B4: 6.48341  Sterimol/L: 19.2756 
 
 Surface and Volume Properties
  Accessible surface: 600.108  Positive charged surface: 409.224  Negative charged surface: 190.884  Volume: 314.375
  Hydrophobic surface: 475.438  Hydrophilic surface: 124.67
 
 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.