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PUBCHEM-ZINC05731080

 MMsINC code: MMs03363070
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)CCO
InChI:   InChI=1/C16H19N3O3S/c20-10-9-18-5-7-19(8-6-18)16-17-15(22)14(23-16)11-12-1-3-13(21)4-2-12/h1-4,11,20-21H,5-10H2/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -2.56168  SlogP: 0.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030997  Sterimol/B1: 2.69818  Sterimol/B2: 3.3568  Sterimol/B3: 4.15391
  Sterimol/B4: 4.82064  Sterimol/L: 18.4691 
 
 Surface and Volume Properties
  Accessible surface: 573.857  Positive charged surface: 402.866  Negative charged surface: 170.991  Volume: 307.625
  Hydrophobic surface: 375.383  Hydrophilic surface: 198.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03363071
PUBCHEM-ZINC05731080