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PUBCHEM-ZINC06562728

 MMsINC code: MMs03796708
Type: Tautomer
Formula: C21H15N3S2
SMILES:   s1c2c(nc1S\C(=C/c1c3c(n(c1)CC=C)cccc3)\C#N)cccc2
InChI:   InChI=1/C21H15N3S2/c1-2-11-24-14-15(17-7-3-5-9-19(17)24)12-16(13-22)25-21-23-18-8-4-6-10-20(18)26-21/h2-10,12,14H,1,11H2/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.504 g/mol  logS: -7.08991  SlogP: 6.36018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138822  Sterimol/B1: 2.15767  Sterimol/B2: 4.24573  Sterimol/B3: 4.54897
  Sterimol/B4: 9.87596  Sterimol/L: 15.7211 
 
 Surface and Volume Properties
  Accessible surface: 627.189  Positive charged surface: 307.406  Negative charged surface: 314.116  Volume: 352.375
  Hydrophobic surface: 467.722  Hydrophilic surface: 159.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03796707
PUBCHEM-ZINC06562728