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PUBCHEM-ZINC05159463

 MMsINC code: MMs03215301
Type: Neutral
Formula: C11H15N5O4S
SMILES:   S(=O)(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)C
InChI:   InChI=1/C11H15N5O4S/c1-21(19)2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.338 g/mol  logS: -1.42587  SlogP: -1.4983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565648  Sterimol/B1: 2.2225  Sterimol/B2: 2.94507  Sterimol/B3: 3.36594
  Sterimol/B4: 6.97209  Sterimol/L: 15.5142 
 
 Surface and Volume Properties
  Accessible surface: 512.905  Positive charged surface: 383.28  Negative charged surface: 129.625  Volume: 258.875
  Hydrophobic surface: 248.227  Hydrophilic surface: 264.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs03215302
PUBCHEM-ZINC05159463