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PUBCHEM-ZINC00961137

 MMsINC code: MMs02744720
Type: Neutral
Formula: C16H26ClN3O2S
SMILES:   ClC(C(=O)N(Cc1scc(n1)C(=O)NCC(C)C)CC(C)C)C
InChI:   InChI=1/C16H26ClN3O2S/c1-10(2)6-18-15(21)13-9-23-14(19-13)8-20(7-11(3)4)16(22)12(5)17/h9-12H,6-8H2,1-5H3,(H,18,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.922 g/mol  logS: -2.97951  SlogP: 3.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582815  Sterimol/B1: 3.0941  Sterimol/B2: 4.77037  Sterimol/B3: 5.08305
  Sterimol/B4: 6.29902  Sterimol/L: 17.1164 
 
 Surface and Volume Properties
  Accessible surface: 626.241  Positive charged surface: 369.4  Negative charged surface: 256.841  Volume: 345.25
  Hydrophobic surface: 403.507  Hydrophilic surface: 222.734
 
 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.