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ASINEX-ZINC04160452

 MMsINC code: MMs00311903
Type: Ionized
Formula: C19H25N4O4S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CC[NH+]1CCOCC1)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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -3.70624  SlogP: -0.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920602  Sterimol/B1: 2.4026  Sterimol/B2: 3.43998  Sterimol/B3: 4.5924
  Sterimol/B4: 10.2669  Sterimol/L: 16.0516 
 
 Surface and Volume Properties
  Accessible surface: 621.225  Positive charged surface: 475.437  Negative charged surface: 145.788  Volume: 373.5
  Hydrophobic surface: 443.692  Hydrophilic surface: 177.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00311902
ASINEX-ZINC04160452