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NCID-ZINC04538850

 MMsINC code: MMs02390879
Type: Neutral
Formula: C13H16N4O4S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(C2OC(OC12)(C)C)CO
InChI:   InChI=1/C13H16N4O4S/c1-13(2)20-8-6(3-18)19-12(9(8)21-13)17-5-16-7-10(17)14-4-15-11(7)22/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,22)/t6-,8+,9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.361 g/mol  logS: -3.41759  SlogP: 0.5177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215168  Sterimol/B1: 2.52794  Sterimol/B2: 3.12595  Sterimol/B3: 5.21312
  Sterimol/B4: 7.54737  Sterimol/L: 13.8348 
 
 Surface and Volume Properties
  Accessible surface: 512.22  Positive charged surface: 320.805  Negative charged surface: 191.415  Volume: 278.625
  Hydrophobic surface: 226.838  Hydrophilic surface: 285.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.