MMsINC Database Search


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MMsINC code: MMs00560086

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(cc1)C)c1cc(ccc1OC)C

InChI:

InChI=1/C20H25NO5S/c1-5-26-20(22)13-17(16-9-6-14(2)7-10-16)21-27(23,24)19-12-15(3)8-11-18(19)25-4/h6-12,17,21H,5,13H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8562 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -4.60628	SlogP: 3.38034	Reactive groups: 1

Topological Properties
Globularity: 0.178769	Sterimol/B1: 2.08373	Sterimol/B2: 3.97697	Sterimol/B3: 5.53007
Sterimol/B4: 9.30436	Sterimol/L: 16.1612

Surface and Volume Properties
Accessible surface: 646.453	Positive charged surface: 424.029	Negative charged surface: 222.424	Volume: 370.125
Hydrophobic surface: 540.467	Hydrophilic surface: 105.986

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.