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PUBCHEM-ZINC05390125

 MMsINC code: MMs03255685
Type: Neutral
Formula: C14H17N7O4S
SMILES:   S(C)c1nc(N)c2c3c(ncnc3N)n(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H17N7O4S/c1-26-14-19-10(16)6-5-9(15)17-3-18-11(5)21(12(6)20-14)13-8(24)7(23)4(2-22)25-13/h3-4,7-8,13,22-24H,2H2,1H3,(H2,15,17,18)(H2,16,19,20)/t4-,7+,8-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.401 g/mol  logS: -4.47476  SlogP: -1.0322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543293  Sterimol/B1: 2.83118  Sterimol/B2: 3.32565  Sterimol/B3: 3.44792
  Sterimol/B4: 8.18901  Sterimol/L: 15.134 
 
 Surface and Volume Properties
  Accessible surface: 562.025  Positive charged surface: 406.524  Negative charged surface: 145.322  Volume: 308.875
  Hydrophobic surface: 211.346  Hydrophilic surface: 350.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.