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IBS-ZINC06660453

 MMsINC code: MMs01960850
Type: Neutral
Formula: C16H15ClN2O5S2
SMILES:   Clc1cc(ccc1)\C=C\1/SC(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C/1=O
InChI:   InChI=1/C16H15ClN2O5S2/c17-11-3-1-2-10(6-11)7-13-15(21)19(16(22)25-13)8-14(20)18-12-4-5-26(23,24)9-12/h1-3,6-7,12H,4-5,8-9H2,(H,18,20)/b13-7-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.89 g/mol  logS: -4.35331  SlogP: 1.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530006  Sterimol/B1: 2.84152  Sterimol/B2: 3.93402  Sterimol/B3: 4.72057
  Sterimol/B4: 6.04214  Sterimol/L: 18.8484 
 
 Surface and Volume Properties
  Accessible surface: 626.602  Positive charged surface: 283.341  Negative charged surface: 343.261  Volume: 330.25
  Hydrophobic surface: 405.746  Hydrophilic surface: 220.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.