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APOLLO-ZINC00124901

 MMsINC code: MMs00043101
Type: Ionized
Formula: C14H10NO3S2-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -5.58175  SlogP: 2.38078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976624  Sterimol/B1: 2.52564  Sterimol/B2: 4.72697  Sterimol/B3: 5.08138
  Sterimol/B4: 5.34703  Sterimol/L: 15.8548 
 
 Surface and Volume Properties
  Accessible surface: 505.469  Positive charged surface: 240.424  Negative charged surface: 265.045  Volume: 267
  Hydrophobic surface: 319.468  Hydrophilic surface: 186.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00043100
APOLLO-ZINC00124901