MMsINC Database Search


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MMsINC code: MMs02137895

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(c1ccccc1C(=O)NCC)c1ccccc1COC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5138 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.09257	SlogP: 3.917	Reactive groups: 0

Topological Properties
Globularity: 0.161296	Sterimol/B1: 2.64849	Sterimol/B2: 5.45324	Sterimol/B3: 6.36142
Sterimol/B4: 6.55871	Sterimol/L: 15.3895

Surface and Volume Properties
Accessible surface: 594.869	Positive charged surface: 360.702	Negative charged surface: 234.167	Volume: 316.875
Hydrophobic surface: 472.218	Hydrophilic surface: 122.651

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.