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CHEMBLOCK-ZINC04178560

 MMsINC code: MMs00545171
Type: Neutral
Formula: C16H17N5O3S
SMILES:   S(C(C(O)=O)C)c1nc2c(ncnc2N)n1CCOc1ccccc1
InChI:   InChI=1/C16H17N5O3S/c1-10(15(22)23)25-16-20-12-13(17)18-9-19-14(12)21(16)7-8-24-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,22,23)(H2,17,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.41 g/mol  logS: -5.189  SlogP: 2.3191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092206  Sterimol/B1: 3.03811  Sterimol/B2: 4.91603  Sterimol/B3: 4.9453
  Sterimol/B4: 8.63357  Sterimol/L: 15.4204 
 
 Surface and Volume Properties
  Accessible surface: 604.622  Positive charged surface: 391.121  Negative charged surface: 213.501  Volume: 318.5
  Hydrophobic surface: 326.235  Hydrophilic surface: 278.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00545172
CHEMBLOCK-ZINC04178560