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CHEMDIV-ZINC06806319

 MMsINC code: MMs01033641
Type: Neutral
Formula: C15H19N3O2S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCC
InChI:   InChI=1/C15H19N3O2S/c1-2-5-16-14(19)11-3-4-12-13(10-11)21-15(17-12)18-6-8-20-9-7-18/h3-4,10H,2,5-9H2,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -3.56573  SlogP: 2.2727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148085  Sterimol/B1: 2.86721  Sterimol/B2: 2.97684  Sterimol/B3: 3.66823
  Sterimol/B4: 4.15887  Sterimol/L: 18.8046 
 
 Surface and Volume Properties
  Accessible surface: 554.271  Positive charged surface: 392.726  Negative charged surface: 161.545  Volume: 288.875
  Hydrophobic surface: 443.633  Hydrophilic surface: 110.638
 
 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.