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IFLAB-ZINC04355916

 MMsINC code: MMs02046311
Type: Neutral
Formula: C18H21N3O2S
SMILES:   S(CC(=O)N1CCCC1)c1nnc(cc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C18H21N3O2S/c1-2-23-15-7-5-14(6-8-15)16-9-10-17(20-19-16)24-13-18(22)21-11-3-4-12-21/h5-10H,2-4,11-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -4.84395  SlogP: 3.2568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00796909  Sterimol/B1: 2.6524  Sterimol/B2: 3.01945  Sterimol/B3: 3.3028
  Sterimol/B4: 6.46085  Sterimol/L: 21.8704 
 
 Surface and Volume Properties
  Accessible surface: 633.987  Positive charged surface: 401.883  Negative charged surface: 226.569  Volume: 330.875
  Hydrophobic surface: 498.241  Hydrophilic surface: 135.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.