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PUBCHEM-ZINC04879164

 MMsINC code: MMs03181345
Type: Neutral
Formula: C10H12N4O5S
SMILES:   S=C1NC(=O)c2n(cnc2N1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-2-11-7-4(14)8(18)13-10(20)12-7/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,20)/t3-,5+,6+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.295 g/mol  logS: -1.69986  SlogP: -1.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633982  Sterimol/B1: 2.33134  Sterimol/B2: 3.26212  Sterimol/B3: 3.37396
  Sterimol/B4: 6.41004  Sterimol/L: 14.8076 
 
 Surface and Volume Properties
  Accessible surface: 457.416  Positive charged surface: 279.196  Negative charged surface: 178.22  Volume: 234
  Hydrophobic surface: 113.227  Hydrophilic surface: 344.189
 
 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


MMs03181346
PUBCHEM-ZINC04879164