MMsINC Database Search


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MMsINC code: MMs02559188

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H21NO2S/c1-17-7-9-19(10-8-17)20-11-13-21(14-12-20)25(23,24)22-16-15-18-5-3-2-4-6-18/h2-14,22H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2188 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -5.95253	SlogP: 4.18299	Reactive groups: 0

Topological Properties
Globularity: 0.0623702	Sterimol/B1: 3.39004	Sterimol/B2: 3.78603	Sterimol/B3: 4.08721
Sterimol/B4: 8.24753	Sterimol/L: 17.8023

Surface and Volume Properties
Accessible surface: 637.839	Positive charged surface: 324.676	Negative charged surface: 302.543	Volume: 343.125
Hydrophobic surface: 554.17	Hydrophilic surface: 83.669

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.