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NCID-ZINC01657406

 MMsINC code: MMs02295535
Type: Neutral
Formula: C10H11N5O3S
SMILES:   S1C2C(OC(CO)C2O)n2c3ncnc(N)c3nc12
InChI:   InChI=1/C10H11N5O3S/c11-7-4-8(13-2-12-7)15-9-6(19-10(15)14-4)5(17)3(1-16)18-9/h2-3,5-6,9,16-17H,1H2,(H2,11,12,13)/t3-,5+,6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.296 g/mol  logS: -2.9372  SlogP: -0.7711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109289  Sterimol/B1: 2.54134  Sterimol/B2: 2.85895  Sterimol/B3: 4.2686
  Sterimol/B4: 6.61993  Sterimol/L: 13.1211 
 
 Surface and Volume Properties
  Accessible surface: 453.474  Positive charged surface: 314.094  Negative charged surface: 139.38  Volume: 225.375
  Hydrophobic surface: 135.477  Hydrophilic surface: 317.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.