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ENAMINE-ZINC03399344

 MMsINC code: MMs01419088
Type: Neutral
Formula: C18H20N4S
SMILES:   s1c2CC(CCc2c2c1nc(nc2NCc1cccnc1)C)C
InChI:   InChI=1/C18H20N4S/c1-11-5-6-14-15(8-11)23-18-16(14)17(21-12(2)22-18)20-10-13-4-3-7-19-9-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,20,21,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -4.76647  SlogP: 4.39796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727532  Sterimol/B1: 2.32736  Sterimol/B2: 3.45864  Sterimol/B3: 3.76191
  Sterimol/B4: 11.5079  Sterimol/L: 13.3004 
 
 Surface and Volume Properties
  Accessible surface: 577.175  Positive charged surface: 403.926  Negative charged surface: 168.212  Volume: 317
  Hydrophobic surface: 489.802  Hydrophilic surface: 87.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.