MMsINC Database Search


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MMsINC code: MMs01500097

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OC(C(=O)N1CCc2c1cccc2)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.745 kcal/mol

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

Topological Properties
Globularity: 0.0424382	Sterimol/B1: 2.22933	Sterimol/B2: 4.31133	Sterimol/B3: 5.55731
Sterimol/B4: 6.64358	Sterimol/L: 18.1502

Surface and Volume Properties
Accessible surface: 641.772	Positive charged surface: 397.967	Negative charged surface: 243.805	Volume: 351.25
Hydrophobic surface: 525.975	Hydrophilic surface: 115.797

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.