MMsINC Database Search


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MMsINC code: MMs00516892

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)Nc1ccc(cc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O4S/c1-14-5-11-18(12-6-14)27(25,26)22-13-3-4-19(22)20(24)21-17-9-7-16(8-10-17)15(2)23/h5-12,19H,3-4,13H2,1-2H3,(H,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3024 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.63344	SlogP: 2.98942	Reactive groups: 0

Topological Properties
Globularity: 0.0818285	Sterimol/B1: 2.36909	Sterimol/B2: 3.74225	Sterimol/B3: 4.88152
Sterimol/B4: 7.84997	Sterimol/L: 19.465

Surface and Volume Properties
Accessible surface: 644.104	Positive charged surface: 378.369	Negative charged surface: 265.735	Volume: 356.75
Hydrophobic surface: 530.82	Hydrophilic surface: 113.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.