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CHEMDIV-ZINC06746892

 MMsINC code: MMs01009606
Type: Neutral
Formula: C14H19N5O2S
SMILES:   S(=O)(=O)(NC1CCCCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H19N5O2S/c20-22(21,16-12-5-3-1-2-4-6-12)14-9-7-13(8-10-14)19-11-15-17-18-19/h7-12,16H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.405 g/mol  logS: -2.87767  SlogP: 1.6634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100505  Sterimol/B1: 2.3221  Sterimol/B2: 4.6783  Sterimol/B3: 4.70014
  Sterimol/B4: 5.76236  Sterimol/L: 14.7554 
 
 Surface and Volume Properties
  Accessible surface: 509.811  Positive charged surface: 275.532  Negative charged surface: 200.928  Volume: 286.25
  Hydrophobic surface: 379.302  Hydrophilic surface: 130.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.