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PUBCHEM-ZINC05117733

 MMsINC code: MMs03205296
Type: Neutral
Formula: C10H14N6O3S
SMILES:   S(CC(N)C(O)=O)CCn1c2c(nc1)NC(=NC2=O)N
InChI:   InChI=1/C10H14N6O3S/c11-5(9(18)19)3-20-2-1-16-4-13-7-6(16)8(17)15-10(12)14-7/h4-5H,1-3,11H2,(H,18,19)(H3,12,14,15,17)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.55734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.327 g/mol  logS: -1.78015  SlogP: -0.825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435867  Sterimol/B1: 2.39114  Sterimol/B2: 2.39289  Sterimol/B3: 4.08926
  Sterimol/B4: 6.62161  Sterimol/L: 16.1005 
 
 Surface and Volume Properties
  Accessible surface: 518.449  Positive charged surface: 357.324  Negative charged surface: 161.124  Volume: 250.875
  Hydrophobic surface: 147.167  Hydrophilic surface: 371.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.