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NCID-ZINC04791932

 MMsINC code: MMs02406301
Type: Neutral
Formula: C13H16N4O4S
SMILES:   S(CC=C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H16N4O4S/c1-2-3-22-12-8-11(14-5-15-12)17(6-16-8)13-10(20)9(19)7(4-18)21-13/h2,5-7,9-10,13,18-20H,1,3-4H2/t7-,9+,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.361 g/mol  logS: -2.75943  SlogP: -0.1886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539132  Sterimol/B1: 2.30884  Sterimol/B2: 3.42528  Sterimol/B3: 4.45888
  Sterimol/B4: 5.57507  Sterimol/L: 16.7749 
 
 Surface and Volume Properties
  Accessible surface: 539.011  Positive charged surface: 379.234  Negative charged surface: 159.776  Volume: 280.375
  Hydrophobic surface: 236.065  Hydrophilic surface: 302.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.