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PUBCHEM-ZINC05929303

 MMsINC code: MMs03448311
Type: Neutral
Formula: C12H17N5O2S
SMILES:   S(CC1NC(C(O)C1O)c1c2ncnc(N)c2[nH]c1)C
InChI:   InChI=1/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,8+,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.367 g/mol  logS: -1.05472  SlogP: -0.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567452  Sterimol/B1: 2.19018  Sterimol/B2: 2.97065  Sterimol/B3: 3.52952
  Sterimol/B4: 6.99147  Sterimol/L: 15.7172 
 
 Surface and Volume Properties
  Accessible surface: 518.779  Positive charged surface: 364.346  Negative charged surface: 154.433  Volume: 264.375
  Hydrophobic surface: 218.327  Hydrophilic surface: 300.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03448312
PUBCHEM-ZINC05929303