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NCID-ZINC04430877

 MMsINC code: MMs02388683
Type: Neutral
Formula: C17H18N8O4S2
SMILES:   S(CCN1C=Nc2n(cnc2C1=S)C1OC(CO)C(O)C1O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C17H18N8O4S2/c26-3-8-11(27)12(28)16(29-8)25-7-22-10-14(25)23-6-24(17(10)30)1-2-31-15-9-13(19-4-18-9)20-5-21-15/h4-8,11-12,16,26-28H,1-3H2,(H,18,19,20,21)/t8-,11+,12+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.515 g/mol  logS: -4.97608  SlogP: -0.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032661  Sterimol/B1: 3.59502  Sterimol/B2: 4.58122  Sterimol/B3: 4.80929
  Sterimol/B4: 4.9804  Sterimol/L: 22.1334 
 
 Surface and Volume Properties
  Accessible surface: 695.105  Positive charged surface: 499.526  Negative charged surface: 195.579  Volume: 379.625
  Hydrophobic surface: 314.233  Hydrophilic surface: 380.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  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: 0
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Ions/Tautomers related molecules


MMs02388684
NCID-ZINC04430877