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ENAMINE-ZINC03441460

 MMsINC code: MMs01444341
Type: Ionized
Formula: C23H22N3O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CNC(=O)c1ccc(cc1)-c1cccc
c1
InChI:   InChI=1/C23H23N3O4S/c24-31(29,30)21-12-6-17(7-13-21)14-15-25-22(27)16-26-23(28)20-10-8-19(9-11-20)18-4-2-1-3-5-18/h1-13H,14-16H2,(H4,24,25,26,27,28,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.512 g/mol  logS: -6.21033  SlogP: 2.41387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178305  Sterimol/B1: 3.0998  Sterimol/B2: 3.60709  Sterimol/B3: 3.70504
  Sterimol/B4: 7.0401  Sterimol/L: 25.688 
 
 Surface and Volume Properties
  Accessible surface: 754.699  Positive charged surface: 399.657  Negative charged surface: 351.036  Volume: 407.625
  Hydrophobic surface: 549.237  Hydrophilic surface: 205.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01444340
ENAMINE-ZINC03441460