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PHARMEK-ZINC01774960

 MMsINC code: MMs02621867
Type: Ionized
Formula: C24H29N2O4S+
SMILES:   s1cccc1/C(/O)=C/1\C(N(CC[NH+]2CCOCC2)C(=O)C\1=O)c1ccc(cc1)C(
C)C
InChI:   InChI=1/C24H28N2O4S/c1-16(2)17-5-7-18(8-6-17)21-20(22(27)19-4-3-15-31-19)23(28)24(29)26(21)10-9-25-11-13-30-14-12-25/h3-8,15-16,21,27H,9-14H2,1-2H3/p+1/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.572 g/mol  logS: -5.33861  SlogP: 2.3038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0794128  Sterimol/B1: 2.43857  Sterimol/B2: 3.55329  Sterimol/B3: 4.5283
  Sterimol/B4: 13.6189  Sterimol/L: 16.698 
 
 Surface and Volume Properties
  Accessible surface: 735.67  Positive charged surface: 492.204  Negative charged surface: 243.466  Volume: 429
  Hydrophobic surface: 568.9  Hydrophilic surface: 166.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02621859
PHARMEK-ZINC01774960