MMsINC Database Search


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MMsINC code: MMs01650708

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C20H21NO4S/c1-25-18-9-4-16(5-10-18)6-13-20(22)17-7-11-19(12-8-17)26(23,24)21-14-2-3-15-21/h4-13H,2-3,14-15H2,1H3/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4258 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -4.47983	SlogP: 3.3758	Reactive groups: 1

Topological Properties
Globularity: 0.0454208	Sterimol/B1: 2.01898	Sterimol/B2: 4.11114	Sterimol/B3: 4.24839
Sterimol/B4: 7.7996	Sterimol/L: 18.6219

Surface and Volume Properties
Accessible surface: 644.559	Positive charged surface: 388.172	Negative charged surface: 256.387	Volume: 347.25
Hydrophobic surface: 540.073	Hydrophilic surface: 104.486

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.