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PUBCHEM-ZINC05550561

 MMsINC code: MMs03304484
Type: Neutral
Formula: C11H15N5O4S
SMILES:   S(C)c1nc(N)c2c(n1)n(nc2)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H15N5O4S/c1-21-11-14-8(12)4-2-13-16(9(4)15-11)10-7(19)6(18)5(3-17)20-10/h2,5-7,10,17-19H,3H2,1H3,(H2,12,14,15)/t5-,6+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.338 g/mol  logS: -2.44884  SlogP: -1.1626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884451  Sterimol/B1: 2.77626  Sterimol/B2: 3.99747  Sterimol/B3: 4.43428
  Sterimol/B4: 6.88229  Sterimol/L: 15.0325 
 
 Surface and Volume Properties
  Accessible surface: 525.626  Positive charged surface: 369.126  Negative charged surface: 151.085  Volume: 261.75
  Hydrophobic surface: 239.967  Hydrophilic surface: 285.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.