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PUBCHEM-ZINC05900694

 MMsINC code: MMs03435916
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)CC
InChI:   InChI=1/C16H19N3O2S/c1-2-18-7-9-19(10-8-18)16-17-15(21)14(22-16)11-12-3-5-13(20)6-4-12/h3-6,11,20H,2,7-10H2,1H3/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -3.09143  SlogP: 2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311349  Sterimol/B1: 3.19196  Sterimol/B2: 3.62207  Sterimol/B3: 3.6417
  Sterimol/B4: 4.31927  Sterimol/L: 19.0972 
 
 Surface and Volume Properties
  Accessible surface: 562.072  Positive charged surface: 384.925  Negative charged surface: 177.147  Volume: 298.125
  Hydrophobic surface: 387.078  Hydrophilic surface: 174.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03435917
PUBCHEM-ZINC05900694