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CHEMBRIDGE-ZINC00615003

 MMsINC code: MMs00634186
Type: Neutral
Formula: C11H11ClN4OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N)n1C
InChI:   InChI=1/C11H11ClN4OS/c1-16-10(7-3-2-4-8(12)5-7)14-15-11(16)18-6-9(13)17/h2-5H,6H2,1H3,(H2,13,17)

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Potential Energy
Epot(MMFF94)=44.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.755 g/mol  logS: -5.19904  SlogP: 2.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103903  Sterimol/B1: 2.10307  Sterimol/B2: 2.29374  Sterimol/B3: 2.82612
  Sterimol/B4: 6.05171  Sterimol/L: 16.2859 
 
 Surface and Volume Properties
  Accessible surface: 484.3  Positive charged surface: 252.981  Negative charged surface: 231.319  Volume: 241.375
  Hydrophobic surface: 302.7  Hydrophilic surface: 181.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.