MMsINC Database Search


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MMsINC code: MMs02058607

Type: Neutral
Formula: C₂₀H₁₉NO₄S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C20H19NO4S2/c1-25-16-8-5-7-15(13-16)20(22)21-14-19(18-11-6-12-26-18)27(23,24)17-9-3-2-4-10-17/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)=84.703 kcal/mol

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

Topological Properties
Globularity: 0.036211	Sterimol/B1: 3.85854	Sterimol/B2: 3.87244	Sterimol/B3: 5.44287
Sterimol/B4: 5.45855	Sterimol/L: 18.3626

Surface and Volume Properties
Accessible surface: 635.949	Positive charged surface: 353.622	Negative charged surface: 282.327	Volume: 359.875
Hydrophobic surface: 549.538	Hydrophilic surface: 86.411

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.