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NCID-ZINC04972626

 MMsINC code: MMs02421379
Type: Neutral
Formula: C11H15N5O6S2
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(CO)C(O)C1OS(=O)(=O)C)N
InChI:   InChI=1/C11H15N5O6S2/c1-24(19,20)22-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)23/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,23)/t4-,6+,7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.402 g/mol  logS: -2.48721  SlogP: -2.2011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125384  Sterimol/B1: 2.92785  Sterimol/B2: 3.54331  Sterimol/B3: 4.84498
  Sterimol/B4: 7.71008  Sterimol/L: 13.8616 
 
 Surface and Volume Properties
  Accessible surface: 532.411  Positive charged surface: 304.071  Negative charged surface: 228.34  Volume: 292.75
  Hydrophobic surface: 179.249  Hydrophilic surface: 353.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.