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IBS-ZINC02229739

 MMsINC code: MMs01809913
Type: Neutral
Formula: C15H13ClN4O2S
SMILES:   Clc1ccccc1CSc1nc2NC(=O)N(CC)C(=O)c2cn1
InChI:   InChI=1/C15H13ClN4O2S/c1-2-20-13(21)10-7-17-14(18-12(10)19-15(20)22)23-8-9-5-3-4-6-11(9)16/h3-7H,2,8H2,1H3,(H,17,18,19,22)

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Potential Energy
Epot(MMFF94)=-7.41377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.814 g/mol  logS: -5.49857  SlogP: 3.6963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442361  Sterimol/B1: 2.86083  Sterimol/B2: 2.95847  Sterimol/B3: 4.80166
  Sterimol/B4: 5.37949  Sterimol/L: 18.6717 
 
 Surface and Volume Properties
  Accessible surface: 561.822  Positive charged surface: 314.579  Negative charged surface: 247.243  Volume: 295.5
  Hydrophobic surface: 369.63  Hydrophilic surface: 192.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.