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ENAMINE-ZINC00690202

 MMsINC code: MMs01235058
Type: Neutral
Formula: C17H16ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCc3c(cccc3)C2CC(O)=O)cc1
InChI:   InChI=1/C17H16ClNO4S/c18-13-5-7-14(8-6-13)24(22,23)19-10-9-12-3-1-2-4-15(12)16(19)11-17(20)21/h1-8,16H,9-11H2,(H,20,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=73.2927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.837 g/mol  logS: -3.86226  SlogP: 3.19827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152557  Sterimol/B1: 4.09597  Sterimol/B2: 4.14335  Sterimol/B3: 4.393
  Sterimol/B4: 5.24144  Sterimol/L: 16.1426 
 
 Surface and Volume Properties
  Accessible surface: 542.182  Positive charged surface: 260.918  Negative charged surface: 281.264  Volume: 309
  Hydrophobic surface: 419.847  Hydrophilic surface: 122.335
 
 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


MMs01235059
ENAMINE-ZINC00690202