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CHEMBLOCK-ZINC04035463

 MMsINC code: MMs00541745
Type: Neutral
Formula: C12H17N3O3S
SMILES:   S(C)c1nc(cc(OCC(=O)N2CCOCC2)n1)C
InChI:   InChI=1/C12H17N3O3S/c1-9-7-10(14-12(13-9)19-2)18-8-11(16)15-3-5-17-6-4-15/h7H,3-6,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -2.94397  SlogP: 0.74452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348713  Sterimol/B1: 2.68765  Sterimol/B2: 2.85448  Sterimol/B3: 3.21735
  Sterimol/B4: 7.51084  Sterimol/L: 15.3575 
 
 Surface and Volume Properties
  Accessible surface: 515.449  Positive charged surface: 350.507  Negative charged surface: 164.942  Volume: 261.125
  Hydrophobic surface: 376.885  Hydrophilic surface: 138.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.