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PUBCHEM-ZINC00417829

 MMsINC code: MMs02679869
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S(CC(=O)NCC1OCCC1)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C16H19N3O3S/c1-11-4-2-5-12(8-11)15-18-19-16(22-15)23-10-14(20)17-9-13-6-3-7-21-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,17,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.0646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -6.31656  SlogP: 2.43232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102183  Sterimol/B1: 2.17505  Sterimol/B2: 2.76712  Sterimol/B3: 3.36595
  Sterimol/B4: 6.15998  Sterimol/L: 20.9822 
 
 Surface and Volume Properties
  Accessible surface: 618.115  Positive charged surface: 389.025  Negative charged surface: 229.09  Volume: 312.5
  Hydrophobic surface: 454.723  Hydrophilic surface: 163.392
 
 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.