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IBS-ZINC02345412

 MMsINC code: MMs01838606
Type: Neutral
Formula: C22H23N5S
SMILES:   s1c2c(ncnc2NCc2ncccc2)c2c3c(CCC3)c(nc12)CCCC
InChI:   InChI=1/C22H23N5S/c1-2-3-10-17-15-8-6-9-16(15)18-19-20(28-22(18)27-17)21(26-13-25-19)24-12-14-7-4-5-11-23-14/h4-5,7,11,13H,2-3,6,8-10,12H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.527 g/mol  logS: -6.47358  SlogP: 5.34421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373725  Sterimol/B1: 2.136  Sterimol/B2: 2.44679  Sterimol/B3: 5.07474
  Sterimol/B4: 9.08706  Sterimol/L: 19.1271 
 
 Surface and Volume Properties
  Accessible surface: 683.693  Positive charged surface: 484.728  Negative charged surface: 193.512  Volume: 377.375
  Hydrophobic surface: 552.39  Hydrophilic surface: 131.303
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.