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PUBCHEM-ZINC00250110

 MMsINC code: MMs02645522
Type: Neutral
Formula: C10H11NO3S2
SMILES:   s1cccc1CC(=O)N1CSCC1C(O)=O
InChI:   InChI=1/C10H11NO3S2/c12-9(4-7-2-1-3-16-7)11-6-15-5-8(11)10(13)14/h1-3,8H,4-6H2,(H,13,14)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.334 g/mol  logS: -2.13522  SlogP: 1.27667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867758  Sterimol/B1: 2.91885  Sterimol/B2: 3.97678  Sterimol/B3: 4.03457
  Sterimol/B4: 5.02455  Sterimol/L: 12.9831 
 
 Surface and Volume Properties
  Accessible surface: 440.195  Positive charged surface: 231.963  Negative charged surface: 208.231  Volume: 218.375
  Hydrophobic surface: 283.352  Hydrophilic surface: 156.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02645523
PUBCHEM-ZINC00250110