MMsINC Database Search


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MMsINC code: MMs00124025

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

s1cccc1COc1ccc(cc1)CNc1ccc(O)cc1

InChI:

InChI=1/C18H17NO2S/c20-16-7-5-15(6-8-16)19-12-14-3-9-17(10-4-14)21-13-18-2-1-11-22-18/h1-11,19-20H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7001 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -4.21224	SlogP: 5.1776	Reactive groups: 0

Topological Properties
Globularity: 0.0322191	Sterimol/B1: 3.20239	Sterimol/B2: 3.40598	Sterimol/B3: 3.99249
Sterimol/B4: 4.25113	Sterimol/L: 20.4289

Surface and Volume Properties
Accessible surface: 591.022	Positive charged surface: 322.219	Negative charged surface: 268.803	Volume: 302.125
Hydrophobic surface: 510.483	Hydrophilic surface: 80.539

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.