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CHEMDIV-ZINC04921778

 MMsINC code: MMs00967888
Type: Neutral
Formula: C14H13N5O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)Nc1cccnc1)C
InChI:   InChI=1/C14H13N5O3S2/c1-19(9-13(20)16-10-4-3-7-15-8-10)24(21,22)12-6-2-5-11-14(12)18-23-17-11/h2-8H,9H2,1H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.422 g/mol  logS: -2.54648  SlogP: 1.3455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720645  Sterimol/B1: 2.37299  Sterimol/B2: 3.77254  Sterimol/B3: 4.24003
  Sterimol/B4: 6.96793  Sterimol/L: 17.0212 
 
 Surface and Volume Properties
  Accessible surface: 550.753  Positive charged surface: 367.409  Negative charged surface: 183.344  Volume: 298.125
  Hydrophobic surface: 350.31  Hydrophilic surface: 200.443
 
 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: no related molecules available.