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NCID-ZINC05734347

 MMsINC code: MMs02492497
Type: Neutral
Formula: C12H16N4O4S2
SMILES:   S(C)c1nc(SC)nc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H16N4O4S2/c1-21-10-6-9(14-12(15-10)22-2)16(4-13-6)11-8(19)7(18)5(3-17)20-11/h4-5,7-8,11,17-19H,3H2,1-2H3/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.416 g/mol  logS: -3.88634  SlogP: -0.0229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500304  Sterimol/B1: 2.74109  Sterimol/B2: 2.79448  Sterimol/B3: 3.91361
  Sterimol/B4: 6.7365  Sterimol/L: 14.9714 
 
 Surface and Volume Properties
  Accessible surface: 532.81  Positive charged surface: 330.311  Negative charged surface: 202.499  Volume: 288.5
  Hydrophobic surface: 256.647  Hydrophilic surface: 276.163
 
 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.