MMsINC Database Search


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MMsINC code: MMs01166531

Type: Neutral
Formula: C₂₁H₂₅NO₄S

SMILES:

S(Oc1cc(ccc1)CN(C(C)C)C(=O)\C=C\c1ccccc1)(=O)(=O)CC

InChI:

InChI=1/C21H25NO4S/c1-4-27(24,25)26-20-12-8-11-19(15-20)16-22(17(2)3)21(23)14-13-18-9-6-5-7-10-18/h5-15,17H,4,16H2,1-3H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.614 kcal/mol

Physical Properties
Molecular Weight: 387.5 g/mol	logS: -4.95384	SlogP: 4.1319	Reactive groups: 1

Topological Properties
Globularity: 0.0629542	Sterimol/B1: 3.56445	Sterimol/B2: 3.56886	Sterimol/B3: 4.74293
Sterimol/B4: 6.97806	Sterimol/L: 19.0183

Surface and Volume Properties
Accessible surface: 654.019	Positive charged surface: 360.574	Negative charged surface: 293.446	Volume: 369.5
Hydrophobic surface: 494.815	Hydrophilic surface: 159.204

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.