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NCID-ZINC01755066

 MMsINC code: MMs02364203
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)N1CC=CC1C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H24N2O5S/c1-16-10-12-18(13-11-16)30(27,28)23-19(15-17-7-4-3-5-8-17)21(25)24-14-6-9-20(24)22(26)29-2/h3-13,19-20,23H,14-15H2,1-2H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.65556  SlogP: 1.82459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237829  Sterimol/B1: 2.4131  Sterimol/B2: 3.80145  Sterimol/B3: 5.92225
  Sterimol/B4: 9.96427  Sterimol/L: 16.3752 
 
 Surface and Volume Properties
  Accessible surface: 658.873  Positive charged surface: 414.337  Negative charged surface: 244.536  Volume: 393.625
  Hydrophobic surface: 530.688  Hydrophilic surface: 128.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.