MMsINC Database Search


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MMsINC code: MMs02058219

Type: Neutral
Formula: C₁₈H₂₃NO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)CC(C)C)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C18H23NO4S/c1-13(2)11-18(20)19-12-17(16-5-4-10-23-16)24(21,22)15-8-6-14(3)7-9-15/h4-10,13,17H,11-12H2,1-3H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6877 kcal/mol

Physical Properties
Molecular Weight: 349.451 g/mol	logS: -4.9311	SlogP: 3.36082	Reactive groups: 0

Topological Properties
Globularity: 0.0539768	Sterimol/B1: 2.64666	Sterimol/B2: 3.73945	Sterimol/B3: 4.00316
Sterimol/B4: 8.06827	Sterimol/L: 17.768

Surface and Volume Properties
Accessible surface: 611.563	Positive charged surface: 368.325	Negative charged surface: 243.238	Volume: 332.875
Hydrophobic surface: 491.083	Hydrophilic surface: 120.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.