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ENAMINE-ZINC03378525

 MMsINC code: MMs01405423
Type: Neutral
Formula: C20H18N2O4S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C20H18N2O4S/c23-20(22-12-11-15-4-1-2-6-19(15)22)16-7-9-18(10-8-16)27(24,25)21-14-17-5-3-13-26-17/h1-10,13,21H,11-12,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -4.7902  SlogP: 3.22737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789922  Sterimol/B1: 3.1043  Sterimol/B2: 3.23112  Sterimol/B3: 5.12855
  Sterimol/B4: 6.32466  Sterimol/L: 19.1416 
 
 Surface and Volume Properties
  Accessible surface: 617.729  Positive charged surface: 319.85  Negative charged surface: 297.879  Volume: 340.875
  Hydrophobic surface: 490.398  Hydrophilic surface: 127.331
 
 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.