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NCID-ZINC01610109

 MMsINC code: MMs02261004
Type: Neutral
Formula: C19H15ClN2O4S
SMILES:   Clc1ccc(N2C3(SC(CC(O)=O)C2=O)c2cc(ccc2NC3=O)C)cc1
InChI:   InChI=1/C19H15ClN2O4S/c1-10-2-7-14-13(8-10)19(18(26)21-14)22(12-5-3-11(20)4-6-12)17(25)15(27-19)9-16(23)24/h2-8,15H,9H2,1H3,(H,21,26)(H,23,24)/t15-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=94.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.858 g/mol  logS: -5.88246  SlogP: 3.68812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250668  Sterimol/B1: 2.32794  Sterimol/B2: 2.38364  Sterimol/B3: 6.10216
  Sterimol/B4: 10.9821  Sterimol/L: 13.9032 
 
 Surface and Volume Properties
  Accessible surface: 595.493  Positive charged surface: 290.849  Negative charged surface: 304.645  Volume: 340.25
  Hydrophobic surface: 394.169  Hydrophilic surface: 201.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02261005
NCID-ZINC01610109