MMsINC Database Search


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MMsINC code: MMs00998980

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1ccccc1C)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C20H26N2O4S/c1-5-26-19-12-10-18(11-13-19)22(27(4,24)25)16(3)20(23)21-14-17-9-7-6-8-15(17)2/h6-13,16H,5,14H2,1-4H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8088 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.41763	SlogP: 3.13102	Reactive groups: 0

Topological Properties
Globularity: 0.0904135	Sterimol/B1: 2.94732	Sterimol/B2: 3.35294	Sterimol/B3: 5.17788
Sterimol/B4: 9.58912	Sterimol/L: 17.9193

Surface and Volume Properties
Accessible surface: 666.034	Positive charged surface: 397.221	Negative charged surface: 268.813	Volume: 374.125
Hydrophobic surface: 534.965	Hydrophilic surface: 131.069

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.