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PUBCHEM-ZINC03641020

 MMsINC code: MMs03031248
Type: Neutral
Formula: C12H17N3O3S3
SMILES:   s1cc(nc1NC(=O)CSC(=S)N(C)C)CC(OCC)=O
InChI:   InChI=1/C12H17N3O3S3/c1-4-18-10(17)5-8-6-20-11(13-8)14-9(16)7-21-12(19)15(2)3/h6H,4-5,7H2,1-3H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.484 g/mol  logS: -4.56799  SlogP: 1.76687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0169495  Sterimol/B1: 2.79787  Sterimol/B2: 2.82192  Sterimol/B3: 3.51299
  Sterimol/B4: 6.84173  Sterimol/L: 20.2596 
 
 Surface and Volume Properties
  Accessible surface: 612.829  Positive charged surface: 408.107  Negative charged surface: 204.722  Volume: 303
  Hydrophobic surface: 398.682  Hydrophilic surface: 214.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.