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NCID-ZINC01614123

 MMsINC code: MMs02264061
Type: Tautomer
Formula: C22H30N6S3
SMILES:   s1c(ccc1-c1nc(SCCN(C)C)ncc1C)-c1nc(SCCN(C)C)ncc1C
InChI:   InChI=1/C22H30N6S3/c1-15-13-23-21(29-11-9-27(3)4)25-19(15)17-7-8-18(31-17)20-16(2)14-24-22(26-20)30-12-10-28(5)6/h7-8,13-14H,9-12H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.722 g/mol  logS: -6.93531  SlogP: 4.58634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136227  Sterimol/B1: 2.35944  Sterimol/B2: 3.32006  Sterimol/B3: 3.81918
  Sterimol/B4: 7.61238  Sterimol/L: 26.8079 
 
 Surface and Volume Properties
  Accessible surface: 820.444  Positive charged surface: 619.258  Negative charged surface: 201.186  Volume: 455.375
  Hydrophobic surface: 684.337  Hydrophilic surface: 136.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02264060
NCID-ZINC01614123