MMsINC Database Search


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MMsINC code: MMs01705785

Type: Neutral
Formula: C₂₀H₂₃NO₃S

SMILES:

s1ccc(-c2ccc(cc2)C)c1C(OCC(=O)N1CCCCC1C)=O

InChI:

InChI=1/C20H23NO3S/c1-14-6-8-16(9-7-14)17-10-12-25-19(17)20(23)24-13-18(22)21-11-4-3-5-15(21)2/h6-10,12,15H,3-5,11,13H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6455 kcal/mol

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -5.62152	SlogP: 4.28132	Reactive groups: 0

Topological Properties
Globularity: 0.0324673	Sterimol/B1: 2.26202	Sterimol/B2: 3.12738	Sterimol/B3: 3.21369
Sterimol/B4: 9.93138	Sterimol/L: 16.5331

Surface and Volume Properties
Accessible surface: 627.225	Positive charged surface: 390.206	Negative charged surface: 237.019	Volume: 345.125
Hydrophobic surface: 567.298	Hydrophilic surface: 59.927

Pharmacophoric Properties
Hydrogen bond donors: 0	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.