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NCID-ZINC01642339

 MMsINC code: MMs02284203
Type: Neutral
Formula: C10H11N5O4S2
SMILES:   S(=O)(=O)(Nc1[nH]nc(n1)N)c1cc(ccc1S)C(OC)=O
InChI:   InChI=1/C10H11N5O4S2/c1-19-8(16)5-2-3-6(20)7(4-5)21(17,18)15-10-12-9(11)13-14-10/h2-4,20H,1H3,(H4,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.87611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.361 g/mol  logS: -3.96929  SlogP: 0.263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124226  Sterimol/B1: 3.85874  Sterimol/B2: 4.20129  Sterimol/B3: 4.86831
  Sterimol/B4: 6.50682  Sterimol/L: 13.7512 
 
 Surface and Volume Properties
  Accessible surface: 504.314  Positive charged surface: 306.549  Negative charged surface: 197.765  Volume: 256.25
  Hydrophobic surface: 205.624  Hydrophilic surface: 298.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.