MMsINC Database Search


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MMsINC code: MMs02058568

Type: Neutral
Formula: C₂₀H₁₉NO₄S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H19NO4S2/c1-25-16-11-9-15(10-12-16)20(22)21-14-19(18-8-5-13-26-18)27(23,24)17-6-3-2-4-7-17/h2-13,19H,14H2,1H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9815 kcal/mol

Physical Properties
Molecular Weight: 401.507 g/mol	logS: -5.09099	SlogP: 3.7972	Reactive groups: 0

Topological Properties
Globularity: 0.0404688	Sterimol/B1: 3.55573	Sterimol/B2: 3.76418	Sterimol/B3: 4.23736
Sterimol/B4: 6.94682	Sterimol/L: 17.0642

Surface and Volume Properties
Accessible surface: 635.917	Positive charged surface: 353.435	Negative charged surface: 282.482	Volume: 361.25
Hydrophobic surface: 546.453	Hydrophilic surface: 89.464

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.