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IFLAB-ZINC01840418

 MMsINC code: MMs01987341
Type: Neutral
Formula: C16H11ClN2O3S3
SMILES:   Clc1cc(NC(=O)CN2C(=O)/C(/SC2=S)=C\c2sccc2)c(O)cc1
InChI:   InChI=1/C16H11ClN2O3S3/c17-9-3-4-12(20)11(6-9)18-14(21)8-19-15(22)13(25-16(19)23)7-10-2-1-5-24-10/h1-7,20H,8H2,(H,18,21)/b13-7+

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Potential Energy
Epot(MMFF94)=88.9444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.926 g/mol  logS: -6.41339  SlogP: 3.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109627  Sterimol/B1: 3.0362  Sterimol/B2: 3.889  Sterimol/B3: 5.63778
  Sterimol/B4: 9.10517  Sterimol/L: 15.5352 
 
 Surface and Volume Properties
  Accessible surface: 606.694  Positive charged surface: 243.371  Negative charged surface: 363.323  Volume: 329.125
  Hydrophobic surface: 398.729  Hydrophilic surface: 207.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.