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ASINEX-ZINC04160504

 MMsINC code: MMs00311970
Type: Neutral
Formula: C20H28N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCO)NCCCN(C)C
InChI:   InChI=1/C20H28N4O4S/c1-23(2)5-3-4-21-20(29)24(6-7-25)13-15-10-14-11-17-18(28-9-8-27-17)12-16(14)22-19(15)26/h10-12,25H,3-9,13H2,1-2H3,(H,21,29)(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.534 g/mol  logS: -3.73288  SlogP: 0.9138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617917  Sterimol/B1: 2.44627  Sterimol/B2: 3.12801  Sterimol/B3: 5.62782
  Sterimol/B4: 9.01912  Sterimol/L: 20.3933 
 
 Surface and Volume Properties
  Accessible surface: 705.423  Positive charged surface: 569.32  Negative charged surface: 136.104  Volume: 393.625
  Hydrophobic surface: 535.435  Hydrophilic surface: 169.988
 
 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


MMs00311971
ASINEX-ZINC04160504