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PUBCHEM-ZINC06524231

 MMsINC code: MMs03782320
Type: Neutral
Formula: C8H10IN3O3S
SMILES:   IC1=CN(C2OC(SC2)CO)C(=O)N=C1N
InChI:   InChI=1/C8H10IN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.156 g/mol  logS: -3.22392  SlogP: 0.5724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947863  Sterimol/B1: 2.92554  Sterimol/B2: 3.1454  Sterimol/B3: 4.2976
  Sterimol/B4: 5.19816  Sterimol/L: 13.2685 
 
 Surface and Volume Properties
  Accessible surface: 437.547  Positive charged surface: 242.21  Negative charged surface: 195.338  Volume: 222.875
  Hydrophobic surface: 243.896  Hydrophilic surface: 193.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.