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PUBCHEM-ZINC04659358

 MMsINC code: MMs03148752
Type: Neutral
Formula: C19H18N6O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C19H18N6O2S/c20-28(26,27)16-8-6-14(7-9-16)10-11-21-18-17-12-24-25(19(17)23-13-22-18)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2,(H2,20,26,27)(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.459 g/mol  logS: -5.21653  SlogP: 2.11747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242625  Sterimol/B1: 3.51358  Sterimol/B2: 3.79259  Sterimol/B3: 3.85098
  Sterimol/B4: 4.94982  Sterimol/L: 22.3454 
 
 Surface and Volume Properties
  Accessible surface: 661.873  Positive charged surface: 394.073  Negative charged surface: 261.777  Volume: 352.875
  Hydrophobic surface: 449.877  Hydrophilic surface: 211.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03148753
PUBCHEM-ZINC04659358