MMsINC Database Search


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MMsINC code: MMs00996940

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(Cc1ccccc1)C1=[NH+]C([O-])=C(Cc2cc(C)c(OC(C)C)cc2)C(=O)N1

InChI:

InChI=1/C22H24N2O3S/c1-14(2)27-19-10-9-17(11-15(19)3)12-18-20(25)23-22(24-21(18)26)28-13-16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1972 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -6.38592	SlogP: 2.73299	Reactive groups: 0

Topological Properties
Globularity: 0.0802386	Sterimol/B1: 2.05431	Sterimol/B2: 4.94988	Sterimol/B3: 5.45641
Sterimol/B4: 7.66659	Sterimol/L: 20.2688

Surface and Volume Properties
Accessible surface: 684.603	Positive charged surface: 417.895	Negative charged surface: 266.708	Volume: 382
Hydrophobic surface: 508.397	Hydrophilic surface: 176.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.