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MAYBRIDGE-ZINC00072496

 MMsINC code: MMs02127558
Type: Neutral
Formula: C10H11N3S
SMILES:   [S-]c1[nH+]n[nH]c1-c1ccc(cc1C)C
InChI:   InChI=1/C10H11N3S/c1-6-3-4-8(7(2)5-6)9-10(14)12-13-11-9/h3-5H,1-2H3,(H2,11,12,13,14)

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Potential Energy
Epot(MMFF94)=59.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -4.12285  SlogP: 1.41344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880702  Sterimol/B1: 3.1809  Sterimol/B2: 3.88887  Sterimol/B3: 4.4984
  Sterimol/B4: 4.52769  Sterimol/L: 11.9741 
 
 Surface and Volume Properties
  Accessible surface: 403.094  Positive charged surface: 239.559  Negative charged surface: 163.535  Volume: 193.125
  Hydrophobic surface: 270.546  Hydrophilic surface: 132.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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.