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PUBCHEM-ZINC06707168

 MMsINC code: MMs03843959
Type: Neutral
Formula: C9H12N2O4S2
SMILES:   SC1C(S)C(OC1CO)N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H12N2O4S2/c12-3-4-6(16)7(17)8(15-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12,16-17H,3H2,(H,10,13,14)/t4-,6+,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.337 g/mol  logS: -2.25365  SlogP: -0.6341  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12273  Sterimol/B1: 2.48206  Sterimol/B2: 2.67054  Sterimol/B3: 4.09213
  Sterimol/B4: 6.39959  Sterimol/L: 11.601 
 
 Surface and Volume Properties
  Accessible surface: 425.565  Positive charged surface: 236.296  Negative charged surface: 189.269  Volume: 216.375
  Hydrophobic surface: 176.673  Hydrophilic surface: 248.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.