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PUBCHEM-ZINC00321970

 MMsINC code: MMs02653611
Type: Neutral
Formula: C14H22ClN3O2S
SMILES:   ClC(C(=O)N(Cc1scc(n1)C(=O)NC(C)C)C(C)C)C
InChI:   InChI=1/C14H22ClN3O2S/c1-8(2)16-13(19)11-7-21-12(17-11)6-18(9(3)4)14(20)10(5)15/h7-10H,6H2,1-5H3,(H,16,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=54.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.868 g/mol  logS: -2.82685  SlogP: 3.3319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105324  Sterimol/B1: 2.15164  Sterimol/B2: 5.23974  Sterimol/B3: 5.28287
  Sterimol/B4: 5.55477  Sterimol/L: 14.927 
 
 Surface and Volume Properties
  Accessible surface: 548.142  Positive charged surface: 333.011  Negative charged surface: 215.131  Volume: 311.875
  Hydrophobic surface: 366.798  Hydrophilic surface: 181.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.