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PUBCHEM-ZINC05498542

 MMsINC code: MMs03287472
Type: Neutral
Formula: C13H15N5O4S
SMILES:   S(CC#C)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H15N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h1,5-6,8-9,12,19-21H,3-4H2,(H2,14,16,17)/t6-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.36 g/mol  logS: -3.50447  SlogP: -1.15919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499092  Sterimol/B1: 2.19912  Sterimol/B2: 3.20865  Sterimol/B3: 4.03483
  Sterimol/B4: 7.96877  Sterimol/L: 17.5203 
 
 Surface and Volume Properties
  Accessible surface: 580.13  Positive charged surface: 368.926  Negative charged surface: 211.204  Volume: 286.875
  Hydrophobic surface: 253.073  Hydrophilic surface: 327.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03287473
PUBCHEM-ZINC05498542