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ASINEX-ZINC04908512

 MMsINC code: MMs00402517
Type: Neutral
Formula: C22H30N4O2S
SMILES:   s1c2CCCCc2c2c1NC(=NC2=O)C1CCCN(C1)C(=O)CN1CCCCC1
InChI:   InChI=1/C22H30N4O2S/c27-18(14-25-10-4-1-5-11-25)26-12-6-7-15(13-26)20-23-21(28)19-16-8-2-3-9-17(16)29-22(19)24-20/h15H,1-14H2,(H,23,24,28)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -4.27275  SlogP: 3.31554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285654  Sterimol/B1: 2.61946  Sterimol/B2: 3.18909  Sterimol/B3: 3.56085
  Sterimol/B4: 7.71508  Sterimol/L: 20.8302 
 
 Surface and Volume Properties
  Accessible surface: 694.419  Positive charged surface: 527.997  Negative charged surface: 166.421  Volume: 395.375
  Hydrophobic surface: 601.83  Hydrophilic surface: 92.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00402518
ASINEX-ZINC04908512