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COMGENEX-ZINC00253478

 MMsINC code: MMs01121137
Type: Neutral
Formula: C7H9ClN2OS
SMILES:   ClC(C(=O)Nc1sc(cn1)C)C
InChI:   InChI=1/C7H9ClN2OS/c1-4-3-9-7(12-4)10-6(11)5(2)8/h3,5H,1-2H3,(H,9,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=26.2682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.681 g/mol  logS: -2.46422  SlogP: 2.43722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401785  Sterimol/B1: 2.89086  Sterimol/B2: 3.52531  Sterimol/B3: 3.57709
  Sterimol/B4: 4.15951  Sterimol/L: 13.0317 
 
 Surface and Volume Properties
  Accessible surface: 392.784  Positive charged surface: 207.693  Negative charged surface: 185.091  Volume: 175.75
  Hydrophobic surface: 246.86  Hydrophilic surface: 145.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.