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IFLAB-ZINC04341673

 MMsINC code: MMs02045186
Type: Neutral
Formula: C16H15ClN4O2S
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SC(CC)C(OC)=O)cc1
InChI:   InChI=1/C16H15ClN4O2S/c1-3-13(16(22)23-2)24-15-12-8-20-21(14(12)18-9-19-15)11-6-4-10(17)5-7-11/h4-9,13H,3H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=77.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.841 g/mol  logS: -6.05693  SlogP: 3.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701909  Sterimol/B1: 2.13246  Sterimol/B2: 2.78825  Sterimol/B3: 4.49045
  Sterimol/B4: 7.83114  Sterimol/L: 17.6754 
 
 Surface and Volume Properties
  Accessible surface: 602.613  Positive charged surface: 363.567  Negative charged surface: 232.532  Volume: 315.75
  Hydrophobic surface: 481.04  Hydrophilic surface: 121.573
 
 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.