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ENAMINE-ZINC03561870

 MMsINC code: MMs01509394
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H20N2O4S/c24-21(22-20-10-4-6-16-5-1-2-9-19(16)20)17-7-3-8-18(15-17)28(25,26)23-11-13-27-14-12-23/h1-10,15H,11-14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.43779  SlogP: 3.113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237384  Sterimol/B1: 3.11941  Sterimol/B2: 4.26855  Sterimol/B3: 4.45998
  Sterimol/B4: 6.23094  Sterimol/L: 18.8958 
 
 Surface and Volume Properties
  Accessible surface: 631.654  Positive charged surface: 366.449  Negative charged surface: 254.848  Volume: 359.25
  Hydrophobic surface: 534.95  Hydrophilic surface: 96.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.