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PUBCHEM-ZINC05159607

 MMsINC code: MMs03215405
Type: Neutral
Formula: C14H12ClNO5S
SMILES:   Clc1ccc(cc1)C1OCc2c1cnc(C)c2OS(O)(=O)=O
InChI:   InChI=1/C14H12ClNO5S/c1-8-13(21-22(17,18)19)12-7-20-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14H,7H2,1H3,(H,17,18,19)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.771 g/mol  logS: -3.36377  SlogP: 2.64082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152893  Sterimol/B1: 2.14678  Sterimol/B2: 3.57014  Sterimol/B3: 4.76641
  Sterimol/B4: 6.60473  Sterimol/L: 14.9533 
 
 Surface and Volume Properties
  Accessible surface: 511.199  Positive charged surface: 257.77  Negative charged surface: 253.429  Volume: 272.625
  Hydrophobic surface: 361.158  Hydrophilic surface: 150.041
 
 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


MMs03215406
PUBCHEM-ZINC05159607