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IBS-ZINC00501800

 MMsINC code: MMs01741620
Type: Tautomer
Formula: C18H16N4S
SMILES:   s1c2CC(CCc2c(C#N)c1\N=C\c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C18H16N4S/c1-11-6-7-12-13(9-19)18(23-16(12)8-11)20-10-17-21-14-4-2-3-5-15(14)22-17/h2-5,10-11H,6-8H2,1H3,(H,21,22)/b20-10+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -5.48111  SlogP: 4.37142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00942335  Sterimol/B1: 2.80546  Sterimol/B2: 2.81415  Sterimol/B3: 3.09348
  Sterimol/B4: 6.67347  Sterimol/L: 19.089 
 
 Surface and Volume Properties
  Accessible surface: 581.055  Positive charged surface: 358.528  Negative charged surface: 222.528  Volume: 309.375
  Hydrophobic surface: 423.892  Hydrophilic surface: 157.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01741619
IBS-ZINC00501800