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IBS-ZINC04889311

 MMsINC code: MMs01905437
Type: Neutral
Formula: C16H16Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1OCCCC(O\N=C(\N)/Cc1sccc1)=O
InChI:   InChI=1/C16H16Cl2N2O3S/c17-11-5-6-14(13(18)9-11)22-7-1-4-16(21)23-20-15(19)10-12-3-2-8-24-12/h2-3,5-6,8-9H,1,4,7,10H2,(H2,19,20)

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Potential Energy
Epot(MMFF94)=95.2447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.287 g/mol  logS: -5.42546  SlogP: 4.27197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180119  Sterimol/B1: 2.76843  Sterimol/B2: 2.79402  Sterimol/B3: 4.42274
  Sterimol/B4: 7.54806  Sterimol/L: 19.0988 
 
 Surface and Volume Properties
  Accessible surface: 653.912  Positive charged surface: 334.458  Negative charged surface: 319.454  Volume: 328.75
  Hydrophobic surface: 551.707  Hydrophilic surface: 102.205
 
 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.