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PUBCHEM-ZINC06443198

 MMsINC code: MMs03733439
Type: Neutral
Formula: C11H13N4O4S-
SMILES:   Sc1ncnc2n(cnc12)C1OC(C(O)C)C(O)C1[O-]
InChI:   InChI=1/C11H13N4O4S/c1-4(16)8-6(17)7(18)11(19-8)15-3-14-5-9(15)12-2-13-10(5)20/h2-4,6-8,11,16-17H,1H3,(H,12,13,20)/q-1/t4-,6-,7+,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.315 g/mol  logS: -2.65851  SlogP: -0.3513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097357  Sterimol/B1: 2.27855  Sterimol/B2: 2.36467  Sterimol/B3: 4.93812
  Sterimol/B4: 6.10586  Sterimol/L: 13.8313 
 
 Surface and Volume Properties
  Accessible surface: 472.425  Positive charged surface: 282.292  Negative charged surface: 190.133  Volume: 245.25
  Hydrophobic surface: 205.008  Hydrophilic surface: 267.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.