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CHEMDIV-ZINC06746881

 MMsINC code: MMs01009599
Type: Neutral
Formula: C14H20N6O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)CCC)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H20N6O2S/c1-2-7-18-8-10-19(11-9-18)23(21,22)14-5-3-13(4-6-14)20-12-15-16-17-20/h3-6,12H,2,7-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.42 g/mol  logS: -1.5426  SlogP: 0.3786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139737  Sterimol/B1: 2.39452  Sterimol/B2: 3.82046  Sterimol/B3: 3.9782
  Sterimol/B4: 8.1473  Sterimol/L: 15.2713 
 
 Surface and Volume Properties
  Accessible surface: 557.325  Positive charged surface: 333.395  Negative charged surface: 189.193  Volume: 303.625
  Hydrophobic surface: 425.254  Hydrophilic surface: 132.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01009600
CHEMDIV-ZINC06746881