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NCID-ZINC05546015

 MMsINC code: MMs02473893
Type: Neutral
Formula: C12H17N5O6S
SMILES:   S(C)C=1NC(=O)c2nc(n(c2N=1)C1OC(CO)C(O)C(O)C1O)N
InChI:   InChI=1/C12H17N5O6S/c1-24-12-15-8-4(9(22)16-12)14-11(13)17(8)10-7(21)6(20)5(19)3(2-18)23-10/h3,5-7,10,18-21H,2H2,1H3,(H2,13,14)(H,15,16,22)/t3-,5+,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.363 g/mol  logS: -1.88637  SlogP: -2.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165791  Sterimol/B1: 2.89913  Sterimol/B2: 3.69933  Sterimol/B3: 3.75622
  Sterimol/B4: 7.66458  Sterimol/L: 13.3665 
 
 Surface and Volume Properties
  Accessible surface: 500.202  Positive charged surface: 329.39  Negative charged surface: 170.812  Volume: 288.125
  Hydrophobic surface: 154.204  Hydrophilic surface: 345.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.