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NCID-ZINC05410992

 MMsINC code: MMs02460098
Type: Neutral
Formula: C16H18N4O7S
SMILES:   S=C1NC=Nc2n(ncc12)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C16H18N4O7S/c1-7(21)24-5-11-12(25-8(2)22)13(26-9(3)23)16(27-11)20-14-10(4-19-20)15(28)18-6-17-14/h4,6,11-13,16H,5H2,1-3H3,(H,17,18,28)/t11-,12-,13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=79.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.407 g/mol  logS: -3.40112  SlogP: 0.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245669  Sterimol/B1: 2.39205  Sterimol/B2: 4.93688  Sterimol/B3: 5.8307
  Sterimol/B4: 7.7769  Sterimol/L: 15.4176 
 
 Surface and Volume Properties
  Accessible surface: 644.668  Positive charged surface: 388.204  Negative charged surface: 256.464  Volume: 347
  Hydrophobic surface: 380.168  Hydrophilic surface: 264.5
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.