MMsINC Database Search


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MMsINC code: MMs01712892

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

S(Cc1occc1)CCNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NO2S/c23-21(22-13-15-25-16-19-12-7-14-24-19)20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,20H,13,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4036 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -5.74629	SlogP: 4.7275	Reactive groups: 0

Topological Properties
Globularity: 0.0686207	Sterimol/B1: 2.50351	Sterimol/B2: 3.48701	Sterimol/B3: 4.32029
Sterimol/B4: 8.40871	Sterimol/L: 18.9259

Surface and Volume Properties
Accessible surface: 659.655	Positive charged surface: 371.214	Negative charged surface: 288.442	Volume: 350.625
Hydrophobic surface: 579.265	Hydrophilic surface: 80.39

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