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CHEMDIV-ZINC02499831

 MMsINC code: MMs00882247
Type: Neutral
Formula: C17H31N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCCC1)N1CCCC1
InChI:   InChI=1/C17H31N3O3S/c21-17(18-16-7-3-1-2-4-8-16)15-9-13-20(14-10-15)24(22,23)19-11-5-6-12-19/h15-16H,1-14H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.31757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.519 g/mol  logS: -2.26762  SlogP: 1.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455635  Sterimol/B1: 3.3501  Sterimol/B2: 3.73173  Sterimol/B3: 3.94811
  Sterimol/B4: 4.81377  Sterimol/L: 18.578 
 
 Surface and Volume Properties
  Accessible surface: 613.869  Positive charged surface: 470.733  Negative charged surface: 143.135  Volume: 345.125
  Hydrophobic surface: 528.612  Hydrophilic surface: 85.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.