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IBS-ZINC00517421

MMsINC code: MMs01743782

Type: Neutral
Formula: C8H11N5O2S
SMILES:   S(CC(O)CO)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C8H11N5O2S/c9-6-5-7(11-3-10-6)13-8(12-5)16-2-4(15)1-14/h3-4,14-15H,1-2H2,(H3,9,10,11,12,13)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.275 g/mol  logS: -2.72214  SlogP: -0.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266422  Sterimol/B1: 2.60237  Sterimol/B2: 3.08966  Sterimol/B3: 3.98385
  Sterimol/B4: 4.85762  Sterimol/L: 14.9779 
 
 Surface and Volume Properties
  Accessible surface: 443.648  Positive charged surface: 325.706  Negative charged surface: 117.942  Volume: 202.375
  Hydrophobic surface: 124.937  Hydrophilic surface: 318.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.