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ENAMINE-ZINC03361566

 MMsINC code: MMs01396194
Type: Neutral
Formula: C15H12ClN3O2S2
SMILES:   Clc1sc(cc1)-c1nc(sc1)NC(=O)c1cccnc1OCC
InChI:   InChI=1/C15H12ClN3O2S2/c1-2-21-14-9(4-3-7-17-14)13(20)19-15-18-10(8-22-15)11-5-6-12(16)23-11/h3-8H,2H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=60.2584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.865 g/mol  logS: -5.32023  SlogP: 4.571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00441269  Sterimol/B1: 1.969  Sterimol/B2: 2.37546  Sterimol/B3: 2.37616
  Sterimol/B4: 8.60539  Sterimol/L: 18.7693 
 
 Surface and Volume Properties
  Accessible surface: 595.941  Positive charged surface: 311.332  Negative charged surface: 284.609  Volume: 309.625
  Hydrophobic surface: 495.981  Hydrophilic surface: 99.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.