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NCID-ZINC01644795

 MMsINC code: MMs02285815
Type: Neutral
Formula: C11H15N3O2S
SMILES:   S(C)c1nc(NCC=C)c(cn1)C(OCC)=O
InChI:   InChI=1/C11H15N3O2S/c1-4-6-12-9-8(10(15)16-5-2)7-13-11(14-9)17-3/h4,7H,1,5-6H2,2-3H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=12.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.326 g/mol  logS: -3.22377  SlogP: 1.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338797  Sterimol/B1: 2.62444  Sterimol/B2: 2.77045  Sterimol/B3: 6.06063
  Sterimol/B4: 7.67003  Sterimol/L: 13.0522 
 
 Surface and Volume Properties
  Accessible surface: 509.394  Positive charged surface: 340.446  Negative charged surface: 168.948  Volume: 239.5
  Hydrophobic surface: 319.399  Hydrophilic surface: 189.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.