MMsINC Database Search


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MMsINC code: MMs02668881

Type: Neutral
Formula: C₂₀H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCCc2cc(ccc12)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H19NO2S/c1-15-8-11-20-18(13-15)7-4-12-21(20)24(22,23)19-10-9-16-5-2-3-6-17(16)14-19/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3064 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -5.85974	SlogP: 4.28969	Reactive groups: 0

Topological Properties
Globularity: 0.0896214	Sterimol/B1: 2.26083	Sterimol/B2: 3.23838	Sterimol/B3: 4.77199
Sterimol/B4: 8.60439	Sterimol/L: 14.1459

Surface and Volume Properties
Accessible surface: 555.733	Positive charged surface: 307.481	Negative charged surface: 237.859	Volume: 319.375
Hydrophobic surface: 503.166	Hydrophilic surface: 52.567

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.