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IBS-ZINC02411978

 MMsINC code: MMs01855521
Type: Neutral
Formula: C20H15N3O2S2
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)

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Potential Energy
Epot(MMFF94)=76.8384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -7.88126  SlogP: 4.57184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019538  Sterimol/B1: 2.85518  Sterimol/B2: 2.94378  Sterimol/B3: 3.23251
  Sterimol/B4: 7.78875  Sterimol/L: 19.6339 
 
 Surface and Volume Properties
  Accessible surface: 625.705  Positive charged surface: 372.861  Negative charged surface: 244.464  Volume: 344.5
  Hydrophobic surface: 415.669  Hydrophilic surface: 210.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs01855522
IBS-ZINC02411978