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NCID-ZINC01617787

 MMsINC code: MMs02266799
Type: Neutral
Formula: C12H16N4O6S
SMILES:   S(C)C=1NC(=O)c2ncn(c2N=1)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C12H16N4O6S/c1-23-12-14-9-5(10(21)15-12)13-3-16(9)11-8(20)7(19)6(18)4(2-17)22-11/h3-4,6-8,11,17-20H,2H2,1H3,(H,14,15,21)/t4-,6-,7+,8+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.348 g/mol  logS: -1.56375  SlogP: -1.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202333  Sterimol/B1: 2.90421  Sterimol/B2: 2.91272  Sterimol/B3: 4.86391
  Sterimol/B4: 7.32155  Sterimol/L: 12.703 
 
 Surface and Volume Properties
  Accessible surface: 493.78  Positive charged surface: 315.171  Negative charged surface: 178.609  Volume: 277
  Hydrophobic surface: 193.844  Hydrophilic surface: 299.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02266800
NCID-ZINC01617787