MMsINC Database Search


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MMsINC code: MMs02636414

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(=O)(=O)(NCC1(CCCC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO2S/c1-16-9-11-18(12-10-16)23(21,22)20-15-19(13-5-6-14-19)17-7-3-2-4-8-17/h2-4,7-12,20H,5-6,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5777 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -4.85809	SlogP: 3.78532	Reactive groups: 0

Topological Properties
Globularity: 0.0980529	Sterimol/B1: 3.42795	Sterimol/B2: 3.99624	Sterimol/B3: 4.7372
Sterimol/B4: 5.70234	Sterimol/L: 16.2554

Surface and Volume Properties
Accessible surface: 571.193	Positive charged surface: 328.627	Negative charged surface: 242.566	Volume: 323.625
Hydrophobic surface: 507.194	Hydrophilic surface: 63.999

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.