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ASINEX-ZINC04160452

 MMsINC code: MMs00311902
Type: Neutral
Formula: C19H24N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCN1CCOCC1)NC
InChI:   InChI=1/C19H24N4O4S/c1-20-19(28)23(3-2-22-4-6-25-7-5-22)11-14-8-13-9-16-17(27-12-26-16)10-15(13)21-18(14)24/h8-10H,2-7,11-12H2,1H3,(H,20,28)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -3.73063  SlogP: 0.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10455  Sterimol/B1: 2.22907  Sterimol/B2: 2.4342  Sterimol/B3: 5.58133
  Sterimol/B4: 10.2708  Sterimol/L: 16.7428 
 
 Surface and Volume Properties
  Accessible surface: 625.444  Positive charged surface: 473.868  Negative charged surface: 151.575  Volume: 368.25
  Hydrophobic surface: 452.186  Hydrophilic surface: 173.258
 
 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


MMs00311903
ASINEX-ZINC04160452