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NCID-ZINC04963113

 MMsINC code: MMs02419752
Type: Neutral
Formula: C15H18N4O6S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(COC(=O)C)C(OC)C1OC(=O)C
InChI:   InChI=1/C15H18N4O6S/c1-7(20)23-4-9-11(22-3)12(24-8(2)21)15(25-9)19-6-18-10-13(19)16-5-17-14(10)26/h5-6,9,11-12,15H,4H2,1-3H3,(H,16,17,26)/t9-,11-,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.397 g/mol  logS: -3.44933  SlogP: 0.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155137  Sterimol/B1: 3.04945  Sterimol/B2: 4.84481  Sterimol/B3: 5.84482
  Sterimol/B4: 5.96398  Sterimol/L: 15.4512 
 
 Surface and Volume Properties
  Accessible surface: 603.25  Positive charged surface: 370.904  Negative charged surface: 232.346  Volume: 326.375
  Hydrophobic surface: 360.868  Hydrophilic surface: 242.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.