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NIH-ZINC06531122

 MMsINC code: MMs02540026
Type: Neutral
Formula: C24H28N8O2S
SMILES:   S(CCn1c2c(nc1N1CCN(CC1)Cc1ccccc1)N(C)C(=O)NC2=O)c1nc(ccn1)C
InChI:   InChI=1/C24H28N8O2S/c1-17-8-9-25-22(26-17)35-15-14-32-19-20(29(2)24(34)28-21(19)33)27-23(32)31-12-10-30(11-13-31)16-18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3,(H,28,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.608 g/mol  logS: -5.77183  SlogP: 2.92842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135985  Sterimol/B1: 2.32255  Sterimol/B2: 4.12979  Sterimol/B3: 4.54711
  Sterimol/B4: 13.7852  Sterimol/L: 17.6434 
 
 Surface and Volume Properties
  Accessible surface: 798.506  Positive charged surface: 562.816  Negative charged surface: 235.69  Volume: 455.125
  Hydrophobic surface: 593.766  Hydrophilic surface: 204.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02540027
NIH-ZINC06531122