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OTAVA-ZINC05460264

 MMsINC code: MMs02597333
Type: Neutral
Formula: C11H12ClNO3S
SMILES:   ClCC(=O)Nc1sc2c(CCCC2)c1C(O)=O
InChI:   InChI=1/C11H12ClNO3S/c12-5-8(14)13-10-9(11(15)16)6-3-1-2-4-7(6)17-10/h1-5H2,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=50.9951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.74 g/mol  logS: -3.37547  SlogP: 2.50234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0448344  Sterimol/B1: 2.55763  Sterimol/B2: 3.47681  Sterimol/B3: 4.55999
  Sterimol/B4: 4.95797  Sterimol/L: 13.8579 
 
 Surface and Volume Properties
  Accessible surface: 457.311  Positive charged surface: 263.767  Negative charged surface: 193.543  Volume: 229.875
  Hydrophobic surface: 262.19  Hydrophilic surface: 195.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02597334
OTAVA-ZINC05460264