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PUBCHEM-ZINC02008293

 MMsINC code: MMs02847617
Type: Neutral
Formula: C10H13N5O3S
SMILES:   S1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -1.81192  SlogP: -1.1679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695709  Sterimol/B1: 2.62105  Sterimol/B2: 3.26813  Sterimol/B3: 4.18559
  Sterimol/B4: 5.46232  Sterimol/L: 14.3006 
 
 Surface and Volume Properties
  Accessible surface: 462.529  Positive charged surface: 339.586  Negative charged surface: 122.943  Volume: 235.25
  Hydrophobic surface: 147.092  Hydrophilic surface: 315.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02847618
PUBCHEM-ZINC02008293