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ASINEX-ZINC00417635

 MMsINC code: MMs00132036
Type: Neutral
Formula: C12H12N2O4S2
SMILES:   s1c2cc(OC)ccc2nc1NC(=O)CSCC(O)=O
InChI:   InChI=1/C12H12N2O4S2/c1-18-7-2-3-8-9(4-7)20-12(13-8)14-10(15)5-19-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.37 g/mol  logS: -3.91192  SlogP: 2.0612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00589546  Sterimol/B1: 2.37477  Sterimol/B2: 2.3761  Sterimol/B3: 3.18936
  Sterimol/B4: 5.69692  Sterimol/L: 19.7637 
 
 Surface and Volume Properties
  Accessible surface: 543.778  Positive charged surface: 332.994  Negative charged surface: 210.784  Volume: 261.125
  Hydrophobic surface: 325.095  Hydrophilic surface: 218.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00132037
ASINEX-ZINC00417635