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IBS-ZINC02411978

 MMsINC code: MMs01855522
Type: Ionized
Formula: C20H14N3O2S2-
SMILES:   s1c2c(ncnc2SCC(=O)[O-])c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C20H15N3O2S2/c24-14(25)9-26-20-18-17(21-10-22-20)15-12-7-4-8-13(12)16(23-19(15)27-18)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -8.14171  SlogP: 3.23714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327464  Sterimol/B1: 2.61739  Sterimol/B2: 3.17795  Sterimol/B3: 3.25834
  Sterimol/B4: 8.02297  Sterimol/L: 18.2334 
 
 Surface and Volume Properties
  Accessible surface: 622.761  Positive charged surface: 336.063  Negative charged surface: 279.244  Volume: 345.25
  Hydrophobic surface: 420.118  Hydrophilic surface: 202.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01855521
IBS-ZINC02411978