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CHEMDIV-ZINC04143710

 MMsINC code: MMs00929221
Type: Neutral
Formula: C11H9NO3S2
SMILES:   S1CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=S
InChI:   InChI=1/C11H9NO3S2/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=31.1162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -4.23169  SlogP: 2.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116968  Sterimol/B1: 3.36502  Sterimol/B2: 3.78414  Sterimol/B3: 4.21596
  Sterimol/B4: 5.08169  Sterimol/L: 13.0106 
 
 Surface and Volume Properties
  Accessible surface: 430.006  Positive charged surface: 203.034  Negative charged surface: 226.972  Volume: 223.125
  Hydrophobic surface: 187.432  Hydrophilic surface: 242.574
 
 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


MMs00929222
CHEMDIV-ZINC04143710