MMsINC Database Search


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MMsINC code: MMs01370428

Type: Neutral
Formula: C₂₀H₂₁NO₂S

SMILES:

S(=O)(=O)(N(CC)c1c2c(ccc1)cccc2)c1ccc(cc1C)C

InChI:

InChI=1/C20H21NO2S/c1-4-21(19-11-7-9-17-8-5-6-10-18(17)19)24(22,23)20-13-12-15(2)14-16(20)3/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1688 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -5.96178	SlogP: 4.67184	Reactive groups: 0

Topological Properties
Globularity: 0.195209	Sterimol/B1: 2.49702	Sterimol/B2: 2.50901	Sterimol/B3: 7.03033
Sterimol/B4: 7.35727	Sterimol/L: 15.6218

Surface and Volume Properties
Accessible surface: 562.673	Positive charged surface: 315.951	Negative charged surface: 240.385	Volume: 329.625
Hydrophobic surface: 509.081	Hydrophilic surface: 53.592

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.