MMsINC Database Search


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MMsINC code: MMs01476007

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(CC(OCC(=O)NC1CCCc2c1cccc2)=O)c1ccccc1

InChI:

InChI=1/C20H21NO3S/c22-19(13-24-20(23)14-25-16-9-2-1-3-10-16)21-18-12-6-8-15-7-4-5-11-17(15)18/h1-5,7,9-11,18H,6,8,12-14H2,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3153 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.65578	SlogP: 3.61117	Reactive groups: 1

Topological Properties
Globularity: 0.0323387	Sterimol/B1: 2.89522	Sterimol/B2: 4.30285	Sterimol/B3: 4.66983
Sterimol/B4: 5.17832	Sterimol/L: 20.0708

Surface and Volume Properties
Accessible surface: 638.724	Positive charged surface: 379.145	Negative charged surface: 259.579	Volume: 340.25
Hydrophobic surface: 523.354	Hydrophilic surface: 115.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.