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PUBCHEM-ZINC05975239

 MMsINC code: MMs03470898
Type: Neutral
Formula: C10H14N6O3S
SMILES:   S1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C10H14N6O3S/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.327 g/mol  logS: -2.13454  SlogP: -1.5857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854905  Sterimol/B1: 2.50921  Sterimol/B2: 3.15946  Sterimol/B3: 4.36455
  Sterimol/B4: 7.65483  Sterimol/L: 13.2234 
 
 Surface and Volume Properties
  Accessible surface: 471.309  Positive charged surface: 367.939  Negative charged surface: 103.369  Volume: 245.375
  Hydrophobic surface: 147.098  Hydrophilic surface: 324.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.