MMsINC Database Search


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MMsINC code: MMs00326046

Type: Neutral
Formula: C₂₀H₁₇NO₄S

SMILES:

S(=O)(=O)(N(CC=C)CC=C)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H17NO4S/c1-3-11-21(12-4-2)26(24,25)14-9-10-17-18(13-14)20(23)16-8-6-5-7-15(16)19(17)22/h3-10,13H,1-2,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3379 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -4.79102	SlogP: 2.8247	Reactive groups: 0

Topological Properties
Globularity: 0.0732086	Sterimol/B1: 2.84904	Sterimol/B2: 4.31781	Sterimol/B3: 5.36525
Sterimol/B4: 5.37085	Sterimol/L: 17.8618

Surface and Volume Properties
Accessible surface: 585.125	Positive charged surface: 290.153	Negative charged surface: 294.972	Volume: 338
Hydrophobic surface: 363.894	Hydrophilic surface: 221.231

Pharmacophoric Properties
Hydrogen bond donors: 0	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.