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PUBCHEM-ZINC05354706

 MMsINC code: MMs03246604
Type: Neutral
Formula: C7H16N4O4S
SMILES:   S=C1NNC(NN1)C(O)C(O)C(O)C(O)C
InChI:   InChI=1/C7H16N4O4S/c1-2(12)3(13)4(14)5(15)6-8-10-7(16)11-9-6/h2-6,8-9,12-15H,1H3,(H2,10,11,16)/t2-,3-,4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.295 g/mol  logS: 0.60097  SlogP: -3.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105156  Sterimol/B1: 3.18344  Sterimol/B2: 3.39686  Sterimol/B3: 3.55542
  Sterimol/B4: 3.69722  Sterimol/L: 14.9644 
 
 Surface and Volume Properties
  Accessible surface: 439.307  Positive charged surface: 267.646  Negative charged surface: 171.66  Volume: 212.125
  Hydrophobic surface: 109.852  Hydrophilic surface: 329.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.