MMsINC Database Search


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MMsINC code: MMs00168168

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C21H26N2O4S/c1-27-19-7-9-20(10-8-19)28(25,26)23-15-12-18(13-16-23)21(24)22-14-11-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5317 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.65962	SlogP: 2.45477	Reactive groups: 0

Topological Properties
Globularity: 0.0402779	Sterimol/B1: 2.13363	Sterimol/B2: 3.36707	Sterimol/B3: 4.76091
Sterimol/B4: 6.10562	Sterimol/L: 23.2235

Surface and Volume Properties
Accessible surface: 695.448	Positive charged surface: 451.921	Negative charged surface: 243.527	Volume: 382.125
Hydrophobic surface: 592.367	Hydrophilic surface: 103.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.