MMsINC Database Search


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MMsINC code: MMs01395955

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H17NO2S/c1-2-19(17-10-4-3-5-11-17)22(20,21)18-13-12-15-8-6-7-9-16(15)14-18/h3-14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7049 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -5.32739	SlogP: 4.055	Reactive groups: 0

Topological Properties
Globularity: 0.094782	Sterimol/B1: 2.16782	Sterimol/B2: 2.44129	Sterimol/B3: 5.69926
Sterimol/B4: 6.6925	Sterimol/L: 15.1924

Surface and Volume Properties
Accessible surface: 517.124	Positive charged surface: 265.047	Negative charged surface: 243.672	Volume: 296.125
Hydrophobic surface: 440.8	Hydrophilic surface: 76.324

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.