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CHEMDIV-ZINC06746929

 MMsINC code: MMs01009628
Type: Neutral
Formula: C13H18N6O2S
SMILES:   S(=O)(=O)(N1CCC(CC1)CN)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C13H18N6O2S/c14-9-11-5-7-18(8-6-11)22(20,21)13-3-1-12(2-4-13)19-10-15-16-17-19/h1-4,10-11H,5-9,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.393 g/mol  logS: -1.28696  SlogP: 0.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16572  Sterimol/B1: 2.42888  Sterimol/B2: 5.07514  Sterimol/B3: 5.13774
  Sterimol/B4: 5.24458  Sterimol/L: 14.3049 
 
 Surface and Volume Properties
  Accessible surface: 519.639  Positive charged surface: 307.132  Negative charged surface: 179.157  Volume: 284.125
  Hydrophobic surface: 350.835  Hydrophilic surface: 168.804
 
 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: 1
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Ions/Tautomers related molecules


MMs01009629
CHEMDIV-ZINC06746929