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PUBCHEM-ZINC04913995

 MMsINC code: MMs03183130
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S(CC(=O)NCC1CCCCC1)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H25N3O2S/c1-13-8-9-16(10-14(13)2)18-21-22-19(24-18)25-12-17(23)20-11-15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -8.26983  SlogP: 4.14204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116412  Sterimol/B1: 3.02489  Sterimol/B2: 3.26335  Sterimol/B3: 4.12314
  Sterimol/B4: 4.54317  Sterimol/L: 22.2767 
 
 Surface and Volume Properties
  Accessible surface: 668.074  Positive charged surface: 424.312  Negative charged surface: 243.763  Volume: 352.25
  Hydrophobic surface: 516.994  Hydrophilic surface: 151.08
 
 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.