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PUBCHEM-ZINC05139067

 MMsINC code: MMs03211084
Type: Neutral
Formula: C10H13N5O3S
SMILES:   SCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O
InChI:   InChI=1/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -2.15368  SlogP: -0.947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0581197  Sterimol/B1: 2.51519  Sterimol/B2: 2.60375  Sterimol/B3: 3.87251
  Sterimol/B4: 6.23229  Sterimol/L: 13.8658 
 
 Surface and Volume Properties
  Accessible surface: 474.825  Positive charged surface: 349.554  Negative charged surface: 125.271  Volume: 237
  Hydrophobic surface: 180.613  Hydrophilic surface: 294.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03211085
PUBCHEM-ZINC05139067