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CHEMBRIDGE-ZINC05022850

 MMsINC code: MMs00828147
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S1\C(=C/c2ccccc2OCCCC)\C(=O)NC1=N
InChI:   InChI=1/C14H16N2O2S/c1-2-3-8-18-11-7-5-4-6-10(11)9-12-13(17)16-14(15)19-12/h4-7,9H,2-3,8H2,1H3,(H2,15,16,17)/b12-9-

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Potential Energy
Epot(MMFF94)=56.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -4.386  SlogP: 3.00417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216372  Sterimol/B1: 2.52147  Sterimol/B2: 2.80032  Sterimol/B3: 3.36609
  Sterimol/B4: 7.52157  Sterimol/L: 16.8063 
 
 Surface and Volume Properties
  Accessible surface: 525.322  Positive charged surface: 322.824  Negative charged surface: 202.498  Volume: 260.75
  Hydrophobic surface: 325.481  Hydrophilic surface: 199.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.