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MAYBRIDGE-ZINC00145145

 MMsINC code: MMs02140430
Type: Neutral
Formula: C10H14ClN3OS
SMILES:   Clc1cccc(NC(=S)N(N)CCO)c1C
InChI:   InChI=1/C10H14ClN3OS/c1-7-8(11)3-2-4-9(7)13-10(16)14(12)5-6-15/h2-4,15H,5-6,12H2,1H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=99.4518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.761 g/mol  logS: -3.31698  SlogP: 1.51322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626769  Sterimol/B1: 1.969  Sterimol/B2: 3.06464  Sterimol/B3: 3.39047
  Sterimol/B4: 6.7973  Sterimol/L: 13.6272 
 
 Surface and Volume Properties
  Accessible surface: 454.626  Positive charged surface: 258.948  Negative charged surface: 195.677  Volume: 231.375
  Hydrophobic surface: 311.411  Hydrophilic surface: 143.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.