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PUBCHEM-ZINC03801397

 MMsINC code: MMs03076691
Type: Neutral
Formula: C11H15N5O2S2
SMILES:   S1C(CO)C(O)CC1n1c2nc(nc(SC)c2nc1)N
InChI:   InChI=1/C11H15N5O2S2/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.406 g/mol  logS: -3.83937  SlogP: 0.5832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732082  Sterimol/B1: 3.50962  Sterimol/B2: 4.14414  Sterimol/B3: 4.37646
  Sterimol/B4: 5.78746  Sterimol/L: 14.257 
 
 Surface and Volume Properties
  Accessible surface: 502.169  Positive charged surface: 357.949  Negative charged surface: 144.22  Volume: 266.875
  Hydrophobic surface: 251.419  Hydrophilic surface: 250.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.