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PUBCHEM-ZINC02908085

 MMsINC code: MMs02957610
Type: Neutral
Formula: C19H19N7O3S
SMILES:   S(=O)(=O)(N1CCC(N2c3c(NC2=O)cccc3)CC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H19N7O3S/c27-19-21-17-3-1-2-4-18(17)26(19)15-9-11-24(12-10-15)30(28,29)16-7-5-14(6-8-16)25-13-20-22-23-25/h1-8,13,15H,9-12H2,(H,21,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.473 g/mol  logS: -3.42929  SlogP: 1.8675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602268  Sterimol/B1: 3.19873  Sterimol/B2: 3.68007  Sterimol/B3: 3.7014
  Sterimol/B4: 6.74194  Sterimol/L: 19.7612 
 
 Surface and Volume Properties
  Accessible surface: 650.803  Positive charged surface: 340.077  Negative charged surface: 276.681  Volume: 366.125
  Hydrophobic surface: 482.653  Hydrophilic surface: 168.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.