MMsINC Database Search


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MMsINC code: MMs01264934

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(CC(=O)NCCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C17H19NO2S/c1-20-15-9-7-14(8-10-15)11-12-18-17(19)13-21-16-5-3-2-4-6-16/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)=71.0996 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.4586	SlogP: 3.14617	Reactive groups: 0

Topological Properties
Globularity: 0.0288838	Sterimol/B1: 2.97785	Sterimol/B2: 2.98891	Sterimol/B3: 4.33153
Sterimol/B4: 4.541	Sterimol/L: 20.9749

Surface and Volume Properties
Accessible surface: 592.667	Positive charged surface: 372.151	Negative charged surface: 220.516	Volume: 300.625
Hydrophobic surface: 498.254	Hydrophilic surface: 94.413

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.