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ASINEX-ZINC04160524

 MMsINC code: MMs00311992
Type: Neutral
Formula: C20H28N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCN(C)C)NCCOC
InChI:   InChI=1/C20H28N4O4S/c1-23(2)5-6-24(20(29)21-4-7-26-3)13-15-10-14-11-17-18(28-9-8-27-17)12-16(14)22-19(15)25/h10-12H,4-9,13H2,1-3H3,(H,21,29)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.534 g/mol  logS: -3.87629  SlogP: 1.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673355  Sterimol/B1: 2.22052  Sterimol/B2: 3.90528  Sterimol/B3: 4.49965
  Sterimol/B4: 9.17108  Sterimol/L: 18.5079 
 
 Surface and Volume Properties
  Accessible surface: 692.884  Positive charged surface: 554.908  Negative charged surface: 137.976  Volume: 395.625
  Hydrophobic surface: 554.574  Hydrophilic surface: 138.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00311993
ASINEX-ZINC04160524