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AURORAFEINCHEMIE-ZINC02525063

 MMsINC code: MMs00453802
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(C=1C(=O)N2CCCN3CCCN(C23)C=1O)c1ccccc1
InChI:   InChI=1/C16H19N3O2S/c20-14-13(22-12-6-2-1-3-7-12)15(21)19-11-5-9-17-8-4-10-18(14)16(17)19/h1-3,6-7,16,20H,4-5,8-11H2/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -2.8566  SlogP: 2.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1011  Sterimol/B1: 2.48141  Sterimol/B2: 4.01458  Sterimol/B3: 4.82974
  Sterimol/B4: 5.80316  Sterimol/L: 14.4967 
 
 Surface and Volume Properties
  Accessible surface: 513.656  Positive charged surface: 351.013  Negative charged surface: 162.643  Volume: 289.75
  Hydrophobic surface: 416.894  Hydrophilic surface: 96.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.