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OTAVA-ZINC06142274

 MMsINC code: MMs02605243
Type: Neutral
Formula: C13H13N7O7S
SMILES:   S(C1=NNC(=O)NC1=O)c1nc2c(n1C1OC(CO)C(O)C1O)N=CNC2=O
InChI:   InChI=1/C13H13N7O7S/c21-1-3-5(22)6(23)11(27-3)20-7-4(8(24)15-2-14-7)16-13(20)28-10-9(25)17-12(26)19-18-10/h2-3,5-6,11,21-23H,1H2,(H,14,15,24)(H2,17,19,25,26)/t3-,5+,6+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.355 g/mol  logS: -3.38181  SlogP: -2.7617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116642  Sterimol/B1: 2.51722  Sterimol/B2: 3.83454  Sterimol/B3: 4.5337
  Sterimol/B4: 11.0747  Sterimol/L: 13.4355 
 
 Surface and Volume Properties
  Accessible surface: 573.401  Positive charged surface: 391.249  Negative charged surface: 182.152  Volume: 308.625
  Hydrophobic surface: 145.374  Hydrophilic surface: 428.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.