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CHEMBRIDGE-ZINC00460177

 MMsINC code: MMs00622556
Type: Neutral
Formula: C12H11NO3S2
SMILES:   s1c2c(nc1CC(SC(=O)C)C(O)=O)cccc2
InChI:   InChI=1/C12H11NO3S2/c1-7(14)17-10(12(15)16)6-11-13-8-4-2-3-5-9(8)18-11/h2-5,10H,6H2,1H3,(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=34.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.356 g/mol  logS: -3.31923  SlogP: 2.57167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931374  Sterimol/B1: 2.06265  Sterimol/B2: 3.31112  Sterimol/B3: 3.83233
  Sterimol/B4: 7.33809  Sterimol/L: 13.2502 
 
 Surface and Volume Properties
  Accessible surface: 484.481  Positive charged surface: 259.608  Negative charged surface: 224.873  Volume: 238.25
  Hydrophobic surface: 340.303  Hydrophilic surface: 144.178
 
 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


MMs00622557
CHEMBRIDGE-ZINC00460177