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SIAL-ZINC04513846

 MMsINC code: MMs03916235
Type: Neutral
Formula: C16H24N6O5S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(CCC([NH3+])C(=O)[O-])=[CH]
C
InChI:   InChI=1/C16H24N6O5S/c1-2-28(4-3-8(17)16(25)26)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h2,6-9,11-12,15,23-24H,3-5,17H2,1H3,(H,25,26)(H2,18,19,20)/t8-,9-,11+,12+,15-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.471 g/mol  logS: -2.14065  SlogP: -3.32631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044555  Sterimol/B1: 3.16766  Sterimol/B2: 3.35901  Sterimol/B3: 3.80906
  Sterimol/B4: 6.63196  Sterimol/L: 18.7603 
 
 Surface and Volume Properties
  Accessible surface: 621.928  Positive charged surface: 420.264  Negative charged surface: 201.664  Volume: 359.875
  Hydrophobic surface: 273.594  Hydrophilic surface: 348.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 1
  Chiral centers: 6
 
 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.