MMsINC Database Search


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MMsINC code: MMs02129622

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(c1ccc(cc1C(=O)NC)C)c1ccccc1COC(=O)C

InChI:

InChI=1/C18H19NO3S/c1-12-8-9-17(15(10-12)18(21)19-3)23-16-7-5-4-6-14(16)11-22-13(2)20/h4-10H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2055 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.23928	SlogP: 3.83532	Reactive groups: 0

Topological Properties
Globularity: 0.325449	Sterimol/B1: 2.28558	Sterimol/B2: 5.90215	Sterimol/B3: 6.21862
Sterimol/B4: 8.39359	Sterimol/L: 13.7613

Surface and Volume Properties
Accessible surface: 588.257	Positive charged surface: 370.644	Negative charged surface: 217.614	Volume: 315.25
Hydrophobic surface: 484.44	Hydrophilic surface: 103.817

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.