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CHEMBRIDGE-ZINC02890036

 MMsINC code: MMs00736433
Type: Neutral
Formula: C17H11Cl2NO4S
SMILES:   Clc1cc(Cl)ccc1N1C(=O)C(Sc2ccccc2C(O)=O)CC1=O
InChI:   InChI=1/C17H11Cl2NO4S/c18-9-5-6-12(11(19)7-9)20-15(21)8-14(16(20)22)25-13-4-2-1-3-10(13)17(23)24/h1-7,14H,8H2,(H,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=107.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.25 g/mol  logS: -6.15277  SlogP: 4.1158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164029  Sterimol/B1: 2.40779  Sterimol/B2: 3.72629  Sterimol/B3: 5.26761
  Sterimol/B4: 7.1906  Sterimol/L: 15.6303 
 
 Surface and Volume Properties
  Accessible surface: 576.211  Positive charged surface: 239.404  Negative charged surface: 336.806  Volume: 316.25
  Hydrophobic surface: 417.77  Hydrophilic surface: 158.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00736434
CHEMBRIDGE-ZINC02890036