MMsINC Database Search


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MMsINC code: MMs00539039

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H25NO5S/c1-4-25-17-10-8-16(9-11-17)19(14-20(22)26-5-2)21-27(23,24)18-12-6-15(3)7-13-18/h6-13,19,21H,4-5,14H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8241 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -4.45957	SlogP: 3.46202	Reactive groups: 1

Topological Properties
Globularity: 0.196988	Sterimol/B1: 2.15795	Sterimol/B2: 3.92045	Sterimol/B3: 6.00957
Sterimol/B4: 12.6361	Sterimol/L: 15.3157

Surface and Volume Properties
Accessible surface: 686.782	Positive charged surface: 435.351	Negative charged surface: 251.431	Volume: 371
Hydrophobic surface: 539.938	Hydrophilic surface: 146.844

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.