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PUBCHEM-ZINC05807389

 MMsINC code: MMs03393613
Type: Neutral
Formula: C10H12N4O5S
SMILES:   S=C1NC2=C(NC=NC2=O)N1C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-7-4(13-10(14)20)8(18)12-2-11-7/h2-3,5-6,9,15-17H,1H2,(H,13,20)(H,11,12,18)/t3-,5-,6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.295 g/mol  logS: -2.058  SlogP: -3.0573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129421  Sterimol/B1: 2.50638  Sterimol/B2: 3.36237  Sterimol/B3: 3.74365
  Sterimol/B4: 8.46446  Sterimol/L: 11.5627 
 
 Surface and Volume Properties
  Accessible surface: 446.752  Positive charged surface: 300.375  Negative charged surface: 146.377  Volume: 235.875
  Hydrophobic surface: 125.848  Hydrophilic surface: 320.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.