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AURORAFEINCHEMIE-ZINC02205131

 MMsINC code: MMs00452059
Type: Neutral
Formula: C19H23N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C19H23N3O5S/c1-27-18(23)17(13-15-5-3-2-4-6-15)22-19(24)21-12-11-14-7-9-16(10-8-14)28(20,25)26/h2-10,17H,11-13H2,1H3,(H2,20,25,26)(H2,21,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -3.89785  SlogP: 0.95994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047392  Sterimol/B1: 1.97789  Sterimol/B2: 3.47797  Sterimol/B3: 4.15305
  Sterimol/B4: 10.9907  Sterimol/L: 18.2842 
 
 Surface and Volume Properties
  Accessible surface: 704.327  Positive charged surface: 427.83  Negative charged surface: 276.497  Volume: 368.625
  Hydrophobic surface: 492.852  Hydrophilic surface: 211.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00452060
AURORAFEINCHEMIE-ZINC02205131