MMsINC Database Search


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MMsINC code: MMs02319517

Type: Neutral
Formula: C₁₇H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CCC=Cc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H17NO2S/c1-14-9-11-16(12-10-14)21(19,20)18-13-5-4-7-15-6-2-3-8-17(15)18/h2-4,6-12H,5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6367 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -4.10636	SlogP: 3.60722	Reactive groups: 0

Topological Properties
Globularity: 0.222937	Sterimol/B1: 3.33697	Sterimol/B2: 3.59523	Sterimol/B3: 5.07918
Sterimol/B4: 5.52137	Sterimol/L: 13.4813

Surface and Volume Properties
Accessible surface: 494.928	Positive charged surface: 290.274	Negative charged surface: 204.654	Volume: 284.625
Hydrophobic surface: 433.121	Hydrophilic surface: 61.807

Pharmacophoric Properties
Hydrogen bond donors: 0	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.