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PUBCHEM-ZINC05581367

 MMsINC code: MMs03313457
Type: Neutral
Formula: C11H13N5O3S
SMILES:   S1CC2(O)C(OC(n3c4ncnc(N)c4nc3)C2O)C1
InChI:   InChI=1/C11H13N5O3S/c12-8-6-9(14-3-13-8)16(4-15-6)10-7(17)11(18)2-20-1-5(11)19-10/h3-5,7,10,17-18H,1-2H2,(H2,12,13,14)/t5-,7+,10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.323 g/mol  logS: -2.30594  SlogP: -0.7598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964696  Sterimol/B1: 2.4922  Sterimol/B2: 2.72321  Sterimol/B3: 4.4345
  Sterimol/B4: 5.70767  Sterimol/L: 14.1917 
 
 Surface and Volume Properties
  Accessible surface: 464.751  Positive charged surface: 337.468  Negative charged surface: 127.283  Volume: 242.125
  Hydrophobic surface: 185.257  Hydrophilic surface: 279.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03313458
PUBCHEM-ZINC05581367