MMsINC Database Search


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MMsINC code: MMs03892854

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(=O)(=O)(NC(C(OCC)=O)c1ccccc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C20H25NO4S/c1-6-25-20(22)18(17-10-8-7-9-11-17)21-26(23,24)19-15(4)13(2)12-14(3)16(19)5/h7-12,18,21H,6H2,1-5H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8359 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.99492	SlogP: 3.59848	Reactive groups: 0

Topological Properties
Globularity: 0.274277	Sterimol/B1: 2.06439	Sterimol/B2: 2.48681	Sterimol/B3: 6.66689
Sterimol/B4: 9.113	Sterimol/L: 15.1281

Surface and Volume Properties
Accessible surface: 609.853	Positive charged surface: 356.858	Negative charged surface: 252.994	Volume: 356.875
Hydrophobic surface: 521.625	Hydrophilic surface: 88.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.