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PUBCHEM-ZINC01469994

 MMsINC code: MMs02810500
Type: Neutral
Formula: C14H20Cl3N3O2S
SMILES:   ClC(Cl)(Cl)C(Oc1nc(SCC)nc(c1)C)NC(=O)C(C)(C)C
InChI:   InChI=1/C14H20Cl3N3O2S/c1-6-23-12-18-8(2)7-9(19-12)22-11(14(15,16)17)20-10(21)13(3,4)5/h7,11H,6H2,1-5H3,(H,20,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=33.3411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.758 g/mol  logS: -5.98685  SlogP: 4.55432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.426634  Sterimol/B1: 2.34252  Sterimol/B2: 3.61072  Sterimol/B3: 7.48414
  Sterimol/B4: 9.75194  Sterimol/L: 12.4418 
 
 Surface and Volume Properties
  Accessible surface: 609.78  Positive charged surface: 294.746  Negative charged surface: 315.034  Volume: 341.875
  Hydrophobic surface: 315.654  Hydrophilic surface: 294.126
 
 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.