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IFLAB-ZINC04341669

 MMsINC code: MMs02045182
Type: Neutral
Formula: C16H15ClN4O2S
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SC(C(OCC)=O)C)cc1
InChI:   InChI=1/C16H15ClN4O2S/c1-3-23-16(22)10(2)24-15-13-8-20-21(14(13)18-9-19-15)12-6-4-11(17)5-7-12/h4-10H,3H2,1-2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=80.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.841 g/mol  logS: -6.18237  SlogP: 3.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279169  Sterimol/B1: 2.42727  Sterimol/B2: 3.79362  Sterimol/B3: 4.64124
  Sterimol/B4: 5.04276  Sterimol/L: 21.0917 
 
 Surface and Volume Properties
  Accessible surface: 610.234  Positive charged surface: 349.365  Negative charged surface: 255.464  Volume: 319.25
  Hydrophobic surface: 451.016  Hydrophilic surface: 159.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.