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PUBCHEM-ZINC06403832

MMsINC code: MMs03708443

Type: Neutral
Formula: C10H14N2O2S
SMILES:   s1cc(nc1C1NCCC1)C(OCC)=O
InChI:   InChI=1/C10H14N2O2S/c1-2-14-10(13)8-6-15-9(12-8)7-4-3-5-11-7/h6-7,11H,2-5H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -1.24107  SlogP: 1.8398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510865  Sterimol/B1: 2.08289  Sterimol/B2: 3.21247  Sterimol/B3: 3.35508
  Sterimol/B4: 6.4592  Sterimol/L: 14.3325 
 
 Surface and Volume Properties
  Accessible surface: 453.227  Positive charged surface: 305.188  Negative charged surface: 148.04  Volume: 209.75
  Hydrophobic surface: 352.067  Hydrophilic surface: 101.16
 
 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


MMs03708444
PUBCHEM-ZINC06403832