MMsINC Database Search


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MMsINC code: MMs01372202

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NCCCc1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C17H21NO2S/c1-14-10-11-15(2)17(13-14)21(19,20)18-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8616 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.88839	SlogP: 3.21451	Reactive groups: 0

Topological Properties
Globularity: 0.105911	Sterimol/B1: 2.29119	Sterimol/B2: 3.2397	Sterimol/B3: 5.28203
Sterimol/B4: 7.31972	Sterimol/L: 16.8044

Surface and Volume Properties
Accessible surface: 566.605	Positive charged surface: 324.192	Negative charged surface: 242.413	Volume: 298.75
Hydrophobic surface: 494.731	Hydrophilic surface: 71.874

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.