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APOLLO-ZINC00124901

 MMsINC code: MMs00043100
Type: Neutral
Formula: C14H11NO3S2
SMILES:   s1c(C(O)=O)c(-c2ccc(OC)cc2)c(C#N)c1SC
InChI:   InChI=1/C14H11NO3S2/c1-18-9-5-3-8(4-6-9)11-10(7-15)14(19-2)20-12(11)13(16)17/h3-6H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -5.3213  SlogP: 3.71548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622087  Sterimol/B1: 2.49297  Sterimol/B2: 4.16671  Sterimol/B3: 5.30119
  Sterimol/B4: 5.8099  Sterimol/L: 16.2627 
 
 Surface and Volume Properties
  Accessible surface: 506.007  Positive charged surface: 277.134  Negative charged surface: 228.874  Volume: 264.25
  Hydrophobic surface: 318.966  Hydrophilic surface: 187.041
 
 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


MMs00043101
APOLLO-ZINC00124901