MMsINC Database Search


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MMsINC code: MMs01551875

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)N1c2c(CC1C)cccc2)=O

InChI:

InChI=1/C20H21NO4S/c1-13-10-14-6-4-5-7-17(14)21(13)19(22)12-25-20(23)16-9-8-15(26-3)11-18(16)24-2/h4-9,11,13H,10,12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.982 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -5.23991	SlogP: 3.55167	Reactive groups: 0

Topological Properties
Globularity: 0.0144774	Sterimol/B1: 2.27683	Sterimol/B2: 2.408	Sterimol/B3: 3.61325
Sterimol/B4: 9.01073	Sterimol/L: 18.2633

Surface and Volume Properties
Accessible surface: 642.927	Positive charged surface: 396.471	Negative charged surface: 246.456	Volume: 348
Hydrophobic surface: 514.392	Hydrophilic surface: 128.535

Pharmacophoric Properties
Hydrogen bond donors: 0	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.