MMsINC Database Search


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MMsINC code: MMs00984870

Type: Neutral
Formula: C₂₃H₂₆N₂O₃S

SMILES:

S(Cc1nc(oc1C)-c1ccc(cc1)CC)CC(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C23H26N2O3S/c1-4-17-5-9-19(10-6-17)23-25-21(16(2)28-23)14-29-15-22(26)24-13-18-7-11-20(27-3)12-8-18/h5-12H,4,13-15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2352 kcal/mol

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -7.29681	SlogP: 5.30339	Reactive groups: 0

Topological Properties
Globularity: 0.01897	Sterimol/B1: 2.22543	Sterimol/B2: 2.71499	Sterimol/B3: 4.42624
Sterimol/B4: 8.5632	Sterimol/L: 25.4852

Surface and Volume Properties
Accessible surface: 773.343	Positive charged surface: 506.496	Negative charged surface: 266.847	Volume: 406.5
Hydrophobic surface: 628.282	Hydrophilic surface: 145.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.