MMsINC Database Search


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MMsINC code: MMs01230920

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(Cc1ccccc1)CC(=O)NCc1ccccc1OC

InChI:

InChI=1/C17H19NO2S/c1-20-16-10-6-5-9-15(16)11-18-17(19)13-21-12-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5001 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.34117	SlogP: 3.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0296881	Sterimol/B1: 2.35906	Sterimol/B2: 3.2625	Sterimol/B3: 3.45057
Sterimol/B4: 7.21622	Sterimol/L: 18.9654

Surface and Volume Properties
Accessible surface: 592.277	Positive charged surface: 383.89	Negative charged surface: 208.386	Volume: 299.875
Hydrophobic surface: 504.244	Hydrophilic surface: 88.033

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.