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SIAL-ZINC03091323

 MMsINC code: MMs03915015
Type: Neutral
Formula: C10H12N2S
SMILES:   S(Cc1[nH]c2c(n1)cccc2)CC
InChI:   InChI=1/C10H12N2S/c1-2-13-7-10-11-8-5-3-4-6-9(8)12-10/h3-6H,2,7H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=24.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -2.92905  SlogP: 3.0824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518257  Sterimol/B1: 2.16039  Sterimol/B2: 3.90967  Sterimol/B3: 3.98584
  Sterimol/B4: 4.15795  Sterimol/L: 14.4108 
 
 Surface and Volume Properties
  Accessible surface: 418.018  Positive charged surface: 263.267  Negative charged surface: 154.751  Volume: 190.375
  Hydrophobic surface: 310.545  Hydrophilic surface: 107.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.