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ENAMINE-ZINC03517672

 MMsINC code: MMs01487123
Type: Ionized
Formula: C25H22N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(N1C(=O)c2c(cccc2)C1=O)
Cc1ccccc1
InChI:   InChI=1/C25H23N3O5S/c26-34(32,33)19-12-10-17(11-13-19)14-15-27-23(29)22(16-18-6-2-1-3-7-18)28-24(30)20-8-4-5-9-21(20)25(28)31/h1-13,22H,14-16H2,(H3,26,27,29,32,33)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.533 g/mol  logS: -6.01704  SlogP: 2.22434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595549  Sterimol/B1: 2.097  Sterimol/B2: 3.66659  Sterimol/B3: 4.40369
  Sterimol/B4: 9.92763  Sterimol/L: 20.0952 
 
 Surface and Volume Properties
  Accessible surface: 765.363  Positive charged surface: 378.394  Negative charged surface: 386.97  Volume: 433.25
  Hydrophobic surface: 570.805  Hydrophilic surface: 194.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01487122
ENAMINE-ZINC03517672