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CHEMBLOCK-ZINC00129669

 MMsINC code: MMs00500987
Type: Neutral
Formula: C14H19NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(OC)=O)c1ccc(cc1)CC
InChI:   InChI=1/C14H19NO4S/c1-3-11-6-8-12(9-7-11)20(17,18)15-10-4-5-13(15)14(16)19-2/h6-9,13H,3-5,10H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -3.24813  SlogP: 1.57507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101291  Sterimol/B1: 3.37097  Sterimol/B2: 4.48886  Sterimol/B3: 4.52193
  Sterimol/B4: 6.26067  Sterimol/L: 14.1966 
 
 Surface and Volume Properties
  Accessible surface: 510.856  Positive charged surface: 350.011  Negative charged surface: 160.845  Volume: 272.5
  Hydrophobic surface: 415.58  Hydrophilic surface: 95.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.