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PUBCHEM-ZINC03620417

 MMsINC code: MMs03024071
Type: Neutral
Formula: C13H18N2OS
SMILES:   s1nc(OCCN(CC)CC)c2c1cccc2
InChI:   InChI=1/C13H18N2OS/c1-3-15(4-2)9-10-16-13-11-7-5-6-8-12(11)17-14-13/h5-8H,3-4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.366 g/mol  logS: -2.84696  SlogP: 3.0169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139795  Sterimol/B1: 2.13016  Sterimol/B2: 4.3184  Sterimol/B3: 5.15118
  Sterimol/B4: 5.85581  Sterimol/L: 13.1521 
 
 Surface and Volume Properties
  Accessible surface: 494.146  Positive charged surface: 358.395  Negative charged surface: 130.036  Volume: 251.5
  Hydrophobic surface: 428.251  Hydrophilic surface: 65.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03024072
PUBCHEM-ZINC03620417