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IBS-ZINC02444626

 MMsINC code: MMs01866665
Type: Neutral
Formula: C16H20ClN3OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)C(C)(C)C)n1CC
InChI:   InChI=1/C16H20ClN3OS/c1-5-20-14(11-7-6-8-12(17)9-11)18-19-15(20)22-10-13(21)16(2,3)4/h6-9H,5,10H2,1-4H3

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Potential Energy
Epot(MMFF94)=65.1883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.875 g/mol  logS: -6.19171  SlogP: 4.5921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0342345  Sterimol/B1: 2.45614  Sterimol/B2: 3.10422  Sterimol/B3: 3.94977
  Sterimol/B4: 7.27736  Sterimol/L: 17.7815 
 
 Surface and Volume Properties
  Accessible surface: 581.638  Positive charged surface: 309.074  Negative charged surface: 272.565  Volume: 319.125
  Hydrophobic surface: 424.236  Hydrophilic surface: 157.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.