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ANALYTICONDISCOVERY-ZINC03838698

 MMsINC code: MMs00026115
Type: Neutral
Formula: C13H16N2O4S
SMILES:   s1cccc1C(=O)N1CC(N(CC1)C(=O)C)C(OC)=O
InChI:   InChI=1/C13H16N2O4S/c1-9(16)15-6-5-14(8-10(15)13(18)19-2)12(17)11-4-3-7-20-11/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -1.86264  SlogP: 0.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544213  Sterimol/B1: 1.969  Sterimol/B2: 2.88906  Sterimol/B3: 3.51387
  Sterimol/B4: 7.57442  Sterimol/L: 15.0001 
 
 Surface and Volume Properties
  Accessible surface: 495.135  Positive charged surface: 316.946  Negative charged surface: 178.189  Volume: 260.75
  Hydrophobic surface: 412.337  Hydrophilic surface: 82.798
 
 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.