MMsINC Database Search


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MMsINC code: MMs02598306

Type: Neutral
Formula: C₂₀H₂₃NO₃S

SMILES:

S(Cc1ccc(cc1)C(OCC)=O)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C20H23NO3S/c1-3-15-7-11-18(12-8-15)21-19(22)14-25-13-16-5-9-17(10-6-16)20(23)24-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4647 kcal/mol

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -6.04483	SlogP: 4.56397	Reactive groups: 0

Topological Properties
Globularity: 0.0241213	Sterimol/B1: 2.808	Sterimol/B2: 3.11892	Sterimol/B3: 4.12184
Sterimol/B4: 6.51164	Sterimol/L: 22.9909

Surface and Volume Properties
Accessible surface: 693.081	Positive charged surface: 444.112	Negative charged surface: 248.969	Volume: 357.25
Hydrophobic surface: 530.304	Hydrophilic surface: 162.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.