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CHEMDIV-ZINC02316322

 MMsINC code: MMs00873740
Type: Neutral
Formula: C15H21N3OS
SMILES:   S(Cc1ccc(OCCCC)cc1)c1[nH]nc(n1)CC
InChI:   InChI=1/C15H21N3OS/c1-3-5-10-19-13-8-6-12(7-9-13)11-20-15-16-14(4-2)17-18-15/h6-9H,3-5,10-11H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -4.66306  SlogP: 4.10467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316798  Sterimol/B1: 3.18184  Sterimol/B2: 3.27075  Sterimol/B3: 4.26145
  Sterimol/B4: 4.40029  Sterimol/L: 20.3802 
 
 Surface and Volume Properties
  Accessible surface: 598.754  Positive charged surface: 413.383  Negative charged surface: 185.371  Volume: 293.5
  Hydrophobic surface: 427.442  Hydrophilic surface: 171.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.