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IBS-ZINC05532631

 MMsINC code: MMs01955189
Type: Neutral
Formula: C20H17N5S
SMILES:   s1c2CCCCc2c2c1ncnc2N\N=C\c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H17N5S/c1-3-7-16-14(5-1)13(9-10-21-16)11-24-25-19-18-15-6-2-4-8-17(15)26-20(18)23-12-22-19/h1,3,5,7,9-12H,2,4,6,8H2,(H,22,23,25)/b24-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.457 g/mol  logS: -6.16331  SlogP: 4.56424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105693  Sterimol/B1: 2.87275  Sterimol/B2: 3.00881  Sterimol/B3: 3.88191
  Sterimol/B4: 7.35145  Sterimol/L: 16.8424 
 
 Surface and Volume Properties
  Accessible surface: 594.081  Positive charged surface: 382.966  Negative charged surface: 199.74  Volume: 335.5
  Hydrophobic surface: 475.917  Hydrophilic surface: 118.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.