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KEYORGANICS-ZINC01391681

 MMsINC code: MMs02100126
Type: Neutral
Formula: C14H16Cl2N2O5S
SMILES:   Clc1cc(Cl)ccc1S(=O)(=O)N1CCNC(=O)C1CC(OCC)=O
InChI:   InChI=1/C14H16Cl2N2O5S/c1-2-23-13(19)8-11-14(20)17-5-6-18(11)24(21,22)12-4-3-9(15)7-10(12)16/h3-4,7,11H,2,5-6,8H2,1H3,(H,17,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.263 g/mol  logS: -3.70573  SlogP: 1.4357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14531  Sterimol/B1: 3.70626  Sterimol/B2: 3.77453  Sterimol/B3: 4.37326
  Sterimol/B4: 7.2017  Sterimol/L: 15.0669 
 
 Surface and Volume Properties
  Accessible surface: 555.496  Positive charged surface: 301.235  Negative charged surface: 254.261  Volume: 311.25
  Hydrophobic surface: 410.891  Hydrophilic surface: 144.605
 
 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.