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ENAMINE-ZINC03550405

 MMsINC code: MMs01503217
Type: Ionized
Formula: C21H22N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc2c(cc1)C(=O)N(CCCC)C
2=O
InChI:   InChI=1/C21H23N3O5S/c1-2-3-12-24-20(26)17-9-6-15(13-18(17)21(24)27)19(25)23-11-10-14-4-7-16(8-5-14)30(22,28)29/h4-9,13H,2-3,10-12H2,1H3,(H3,22,23,25,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.489 g/mol  logS: -5.20543  SlogP: 2.02677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215387  Sterimol/B1: 2.38385  Sterimol/B2: 2.70828  Sterimol/B3: 4.67914
  Sterimol/B4: 5.96914  Sterimol/L: 24.3064 
 
 Surface and Volume Properties
  Accessible surface: 724.413  Positive charged surface: 403.84  Negative charged surface: 320.573  Volume: 387
  Hydrophobic surface: 474.528  Hydrophilic surface: 249.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01503216
ENAMINE-ZINC03550405