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PUBCHEM-ZINC02981786

 MMsINC code: MMs02973480
Type: Neutral
Formula: C20H14Cl2N2O5S
SMILES:   Clc1c(N2C(=O)\C(=C\c3ccc(OC(C(O)=O)C)cc3)\C(=O)NC2=S)cccc1Cl
InChI:   InChI=1/C20H14Cl2N2O5S/c1-10(19(27)28)29-12-7-5-11(6-8-12)9-13-17(25)23-20(30)24(18(13)26)15-4-2-3-14(21)16(15)22/h2-10H,1H3,(H,27,28)(H,23,25,30)/b13-9+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=121.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.313 g/mol  logS: -7.62426  SlogP: 3.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449645  Sterimol/B1: 2.52066  Sterimol/B2: 4.00472  Sterimol/B3: 4.34022
  Sterimol/B4: 6.2203  Sterimol/L: 20.228 
 
 Surface and Volume Properties
  Accessible surface: 676.164  Positive charged surface: 298.882  Negative charged surface: 377.282  Volume: 377.25
  Hydrophobic surface: 422.608  Hydrophilic surface: 253.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02973481
PUBCHEM-ZINC02981786