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ASINEX-ZINC04898916

 MMsINC code: MMs00398897
Type: Ionized
Formula: C18H20N5O3S-
SMILES:   S(CC(=O)NCCCC)c1nc2n(c3c(cc(cc3)C)c2nn1)CC(=O)[O-]
InChI:   InChI=1/C18H21N5O3S/c1-3-4-7-19-14(24)10-27-18-20-17-16(21-22-18)12-8-11(2)5-6-13(12)23(17)9-15(25)26/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,19,24)(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.456 g/mol  logS: -6.61457  SlogP: 1.31262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209765  Sterimol/B1: 2.55267  Sterimol/B2: 2.95686  Sterimol/B3: 4.6483
  Sterimol/B4: 7.18332  Sterimol/L: 21.2834 
 
 Surface and Volume Properties
  Accessible surface: 675.155  Positive charged surface: 382.834  Negative charged surface: 286.348  Volume: 354.75
  Hydrophobic surface: 423.393  Hydrophilic surface: 251.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00398896
ASINEX-ZINC04898916