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ASINEX-ZINC00320343

 MMsINC code: MMs00118217
Type: Neutral
Formula: C15H14ClNO4S
SMILES:   Clc1cc(C)c(N(S(=O)(=O)c2ccccc2)CC(O)=O)cc1
InChI:   InChI=1/C15H14ClNO4S/c1-11-9-12(16)7-8-14(11)17(10-15(18)19)22(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=73.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.799 g/mol  logS: -4.0129  SlogP: 2.92832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160825  Sterimol/B1: 2.52795  Sterimol/B2: 5.08323  Sterimol/B3: 5.60755
  Sterimol/B4: 6.74176  Sterimol/L: 12.5423 
 
 Surface and Volume Properties
  Accessible surface: 506.868  Positive charged surface: 238.38  Negative charged surface: 268.488  Volume: 285.25
  Hydrophobic surface: 369.417  Hydrophilic surface: 137.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00118218
ASINEX-ZINC00320343