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NCID-ZINC04783637

 MMsINC code: MMs02406055
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(C\C=C/c1ccccc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C19H20N4O4S/c24-9-13-15(25)16(26)19(27-13)23-11-22-14-17(23)20-10-21-18(14)28-8-4-7-12-5-2-1-3-6-12/h1-7,10-11,13,15-16,19,24-26H,8-9H2/b7-4-/t13-,15+,16+,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -4.53692  SlogP: 1.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074641  Sterimol/B1: 2.5517  Sterimol/B2: 2.69837  Sterimol/B3: 5.87101
  Sterimol/B4: 7.51982  Sterimol/L: 17.8774 
 
 Surface and Volume Properties
  Accessible surface: 652.804  Positive charged surface: 434.708  Negative charged surface: 218.096  Volume: 355
  Hydrophobic surface: 391.312  Hydrophilic surface: 261.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02406056
NCID-ZINC04783637