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IFLAB-ZINC04341676

 MMsINC code: MMs02045189
Type: Neutral
Formula: C15H13ClN4O2S
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SC(C(OC)=O)C)cc1
InChI:   InChI=1/C15H13ClN4O2S/c1-9(15(21)22-2)23-14-12-7-19-20(13(12)17-8-18-14)11-5-3-10(16)4-6-11/h3-9H,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=82.7905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.814 g/mol  logS: -5.85516  SlogP: 3.1225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287375  Sterimol/B1: 2.25226  Sterimol/B2: 3.59757  Sterimol/B3: 4.32141
  Sterimol/B4: 5.30532  Sterimol/L: 19.8136 
 
 Surface and Volume Properties
  Accessible surface: 578.945  Positive charged surface: 339.801  Negative charged surface: 233.203  Volume: 302.75
  Hydrophobic surface: 438.164  Hydrophilic surface: 140.781
 
 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.