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PUBCHEM-ZINC04756622

 MMsINC code: MMs03166576
Type: Neutral
Formula: C18H24N6O2S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCN2CCCCC2)cc1
InChI:   InChI=1/C18H24N6O2S2/c25-28(26,23-17-19-9-4-10-20-17)16-7-5-15(6-8-16)22-18(27)21-11-14-24-12-2-1-3-13-24/h4-10H,1-3,11-14H2,(H,19,20,23)(H2,21,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.562 g/mol  logS: -4.46331  SlogP: 2.0497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281179  Sterimol/B1: 2.49109  Sterimol/B2: 3.30203  Sterimol/B3: 3.46434
  Sterimol/B4: 7.62509  Sterimol/L: 21.486 
 
 Surface and Volume Properties
  Accessible surface: 684.928  Positive charged surface: 471.143  Negative charged surface: 213.785  Volume: 378.375
  Hydrophobic surface: 478.83  Hydrophilic surface: 206.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs03166577
PUBCHEM-ZINC04756622