MMsINC Database Search


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MMsINC code: MMs01367491

Type: Neutral
Formula: C₁₉H₂₁NO₃S

SMILES:

s1cccc1C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C19H21NO3S/c21-18(14-23-19(22)17-7-4-12-24-17)20-10-8-16(9-11-20)13-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6752 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -4.41139	SlogP: 3.38617	Reactive groups: 0

Topological Properties
Globularity: 0.0323232	Sterimol/B1: 2.76218	Sterimol/B2: 3.05317	Sterimol/B3: 3.85458
Sterimol/B4: 7.08768	Sterimol/L: 19.4538

Surface and Volume Properties
Accessible surface: 616.859	Positive charged surface: 354.283	Negative charged surface: 262.576	Volume: 330.875
Hydrophobic surface: 540.057	Hydrophilic surface: 76.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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.