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ENAMINE-ZINC07063118

 MMsINC code: MMs01722135
Type: Neutral
Formula: C20H18N4S2
SMILES:   s1cccc1CNc1nc(nc2sc3CCCCc3c12)-c1cccnc1
InChI:   InChI=1/C20H18N4S2/c1-2-8-16-15(7-1)17-19(22-12-14-6-4-10-25-14)23-18(24-20(17)26-16)13-5-3-9-21-11-13/h3-6,9-11H,1-2,7-8,12H2,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.524 g/mol  logS: -6.75129  SlogP: 5.57204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371819  Sterimol/B1: 3.3126  Sterimol/B2: 3.86553  Sterimol/B3: 5.5485
  Sterimol/B4: 7.6741  Sterimol/L: 15.3837 
 
 Surface and Volume Properties
  Accessible surface: 623.945  Positive charged surface: 377.547  Negative charged surface: 235.583  Volume: 349.375
  Hydrophobic surface: 567.459  Hydrophilic surface: 56.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.