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KEYORGANICS-ZINC04060457

 MMsINC code: MMs02120601
Type: Neutral
Formula: C14H11ClN2O3S3
SMILES:   Clc1ccc(NC(=S)C2S(=O)(=O)N(c3c(scc3)C2=O)C)cc1
InChI:   InChI=1/C14H11ClN2O3S3/c1-17-10-6-7-22-12(10)11(18)13(23(17,19)20)14(21)16-9-4-2-8(15)3-5-9/h2-7,13H,1H3,(H,16,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=103.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.904 g/mol  logS: -5.52454  SlogP: 3.1719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160203  Sterimol/B1: 2.27171  Sterimol/B2: 2.90698  Sterimol/B3: 5.22934
  Sterimol/B4: 7.14839  Sterimol/L: 14.9009 
 
 Surface and Volume Properties
  Accessible surface: 536.627  Positive charged surface: 213.749  Negative charged surface: 322.878  Volume: 298.625
  Hydrophobic surface: 407.301  Hydrophilic surface: 129.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.