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CHEMBLOCK-ZINC04686705

 MMsINC code: MMs00568845
Type: Neutral
Formula: C14H12ClNO3S
SMILES:   Clc1cc(ccc1)C(NC(=O)c1sccc1)CC(O)=O
InChI:   InChI=1/C14H12ClNO3S/c15-10-4-1-3-9(7-10)11(8-13(17)18)16-14(19)12-5-2-6-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.773 g/mol  logS: -3.71763  SlogP: 3.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963473  Sterimol/B1: 2.23653  Sterimol/B2: 4.39297  Sterimol/B3: 5.08698
  Sterimol/B4: 6.41917  Sterimol/L: 13.7615 
 
 Surface and Volume Properties
  Accessible surface: 519.129  Positive charged surface: 221.8  Negative charged surface: 297.329  Volume: 266.625
  Hydrophobic surface: 401.863  Hydrophilic surface: 117.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00568846
CHEMBLOCK-ZINC04686705