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NCID-ZINC01629754

 MMsINC code: MMs02275171
Type: Neutral
Formula: C11H14N4O5S
SMILES:   S(C)C=1NC(=O)c2ncc(nc2N=1)C(O)C(O)C(O)CO
InChI:   InChI=1/C11H14N4O5S/c1-21-11-14-9-6(10(20)15-11)12-2-4(13-9)7(18)8(19)5(17)3-16/h2,5,7-8,16-19H,3H2,1H3,(H,13,14,15,20)/t5-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=90.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.322 g/mol  logS: -0.50351  SlogP: -1.5865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565916  Sterimol/B1: 2.45656  Sterimol/B2: 3.40238  Sterimol/B3: 3.68535
  Sterimol/B4: 8.06812  Sterimol/L: 14.6473 
 
 Surface and Volume Properties
  Accessible surface: 518.12  Positive charged surface: 331.997  Negative charged surface: 186.123  Volume: 257.875
  Hydrophobic surface: 193.829  Hydrophilic surface: 324.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.