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CHEMDIV-ZINC06800573

 MMsINC code: MMs01029106
Type: Neutral
Formula: C15H24N2O4S
SMILES:   S(=O)(=O)(NC1CCCCCC1)c1cc(n(c1)C)C(OCC)=O
InChI:   InChI=1/C15H24N2O4S/c1-3-21-15(18)14-10-13(11-17(14)2)22(19,20)16-12-8-6-4-5-7-9-12/h10-12,16H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.433 g/mol  logS: -2.40831  SlogP: 2.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110199  Sterimol/B1: 3.10664  Sterimol/B2: 3.86733  Sterimol/B3: 4.2104
  Sterimol/B4: 7.18275  Sterimol/L: 15.919 
 
 Surface and Volume Properties
  Accessible surface: 562.36  Positive charged surface: 387.049  Negative charged surface: 175.311  Volume: 307.625
  Hydrophobic surface: 411.232  Hydrophilic surface: 151.128
 
 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.