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NCID-ZINC04775767

 MMsINC code: MMs02404295
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(Cc1ccccc1)c1ncnc2n(ccc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C18H19N3O4S/c22-8-13-14(23)15(24)18(25-13)21-7-6-12-16(21)19-10-20-17(12)26-9-11-4-2-1-3-5-11/h1-7,10,13-15,18,22-24H,8-9H2/t13-,14+,15+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=117.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -4.37386  SlogP: 1.697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459763  Sterimol/B1: 3.50687  Sterimol/B2: 3.57537  Sterimol/B3: 3.9497
  Sterimol/B4: 6.47617  Sterimol/L: 18.547 
 
 Surface and Volume Properties
  Accessible surface: 620.795  Positive charged surface: 398.273  Negative charged surface: 216.554  Volume: 332.75
  Hydrophobic surface: 379.438  Hydrophilic surface: 241.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02404296
NCID-ZINC04775767