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PUBCHEM-ZINC04608282

 MMsINC code: MMs03141140
Type: Neutral
Formula: C18H27N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CCC1CCCC1
InChI:   InChI=1/C18H27N3O3S/c22-16(20-18-19-9-11-25-18)13-21(12-15-6-3-10-24-15)17(23)8-7-14-4-1-2-5-14/h9,11,14-15H,1-8,10,12-13H2,(H,19,20,22)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.498 g/mol  logS: -4.50313  SlogP: 3.0596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681494  Sterimol/B1: 2.40719  Sterimol/B2: 3.13254  Sterimol/B3: 4.96862
  Sterimol/B4: 9.12886  Sterimol/L: 17.8704 
 
 Surface and Volume Properties
  Accessible surface: 645.905  Positive charged surface: 474.057  Negative charged surface: 171.848  Volume: 353.625
  Hydrophobic surface: 553.989  Hydrophilic surface: 91.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.