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ASINEX-ZINC00351969

 MMsINC code: MMs00122839
Type: Neutral
Formula: C11H12N2O2S2
SMILES:   s1c2cc(OCC)ccc2nc1SCC(=O)N
InChI:   InChI=1/C11H12N2O2S2/c1-2-15-7-3-4-8-9(5-7)17-11(13-8)16-6-10(12)14/h3-5H,2,6H2,1H3,(H2,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.361 g/mol  logS: -4.34928  SlogP: 2.2724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00843239  Sterimol/B1: 2.37548  Sterimol/B2: 2.3759  Sterimol/B3: 3.12707
  Sterimol/B4: 5.14938  Sterimol/L: 17.1552 
 
 Surface and Volume Properties
  Accessible surface: 489.282  Positive charged surface: 285.321  Negative charged surface: 203.962  Volume: 236.75
  Hydrophobic surface: 291.352  Hydrophilic surface: 197.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.