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CHEMDIV-ZINC07006213

 MMsINC code: MMs01071329
Type: Neutral
Formula: C13H19N3O5S2
SMILES:   s1cc(S(=O)(=O)NC2CCN(CC2)C(OCC)=O)cc1C(=O)N
InChI:   InChI=1/C13H19N3O5S2/c1-2-21-13(18)16-5-3-9(4-6-16)15-23(19,20)10-7-11(12(14)17)22-8-10/h7-9,15H,2-6H2,1H3,(H2,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.93663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.443 g/mol  logS: -2.30464  SlogP: 0.7462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760738  Sterimol/B1: 2.58957  Sterimol/B2: 3.26733  Sterimol/B3: 4.09808
  Sterimol/B4: 8.336  Sterimol/L: 14.4697 
 
 Surface and Volume Properties
  Accessible surface: 573.177  Positive charged surface: 350.323  Negative charged surface: 222.853  Volume: 304.125
  Hydrophobic surface: 326.601  Hydrophilic surface: 246.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.