MMsINC Database Search


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MMsINC code: MMs00910038

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

S(=O)(=O)(CNc1ccc(cc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H17NO2S/c1-14-6-9-17(10-7-14)19-13-22(20,21)18-11-8-15-4-2-3-5-16(15)12-18/h2-12,19H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.327 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -5.17367	SlogP: 3.99152	Reactive groups: 0

Topological Properties
Globularity: 0.0433813	Sterimol/B1: 3.28348	Sterimol/B2: 3.48266	Sterimol/B3: 3.87301
Sterimol/B4: 6.68591	Sterimol/L: 16.1174

Surface and Volume Properties
Accessible surface: 551.46	Positive charged surface: 286.658	Negative charged surface: 252.337	Volume: 295.5
Hydrophobic surface: 473.195	Hydrophilic surface: 78.265

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.