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KEYORGANICS-ZINC02569408

 MMsINC code: MMs02110777
Type: Neutral
Formula: C8H11ClN2OS
SMILES:   ClCC(C(=O)Nc1sccn1)(C)C
InChI:   InChI=1/C8H11ClN2OS/c1-8(2,5-9)6(12)11-7-10-3-4-13-7/h3-4H,5H2,1-2H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=29.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.708 g/mol  logS: -2.10908  SlogP: 2.3466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107469  Sterimol/B1: 2.37546  Sterimol/B2: 2.39263  Sterimol/B3: 4.35303
  Sterimol/B4: 4.87377  Sterimol/L: 13.0289 
 
 Surface and Volume Properties
  Accessible surface: 396.7  Positive charged surface: 213.101  Negative charged surface: 183.599  Volume: 190.875
  Hydrophobic surface: 247.848  Hydrophilic surface: 148.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.