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CHEMSTAR-ZINC04018039

 MMsINC code: MMs01088457
Type: Neutral
Formula: C6H14N4O4S
SMILES:   S=C1NNC(NN1)C(O)C(O)C(O)CO
InChI:   InChI=1/C6H14N4O4S/c11-1-2(12)3(13)4(14)5-7-9-6(15)10-8-5/h2-5,7-8,11-14H,1H2,(H2,9,10,15)/t2-,3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.268 g/mol  logS: 0.92818  SlogP: -4.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877525  Sterimol/B1: 2.80729  Sterimol/B2: 3.08671  Sterimol/B3: 3.78088
  Sterimol/B4: 4.03031  Sterimol/L: 14.6095 
 
 Surface and Volume Properties
  Accessible surface: 410.664  Positive charged surface: 256.75  Negative charged surface: 153.914  Volume: 194.375
  Hydrophobic surface: 88.0329  Hydrophilic surface: 322.6311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.