MMsINC Database Search


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MMsINC code: MMs00505665

Type: Neutral
Formula: C₁₈H₁₅NO₂S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)CCc1ccccc1

InChI:

InChI=1/C18H15NO2S/c20-22(21)17-11-5-9-15-8-4-10-16(18(15)17)19(22)13-12-14-6-2-1-3-7-14/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9583 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -5.18405	SlogP: 3.59117	Reactive groups: 0

Topological Properties
Globularity: 0.0243738	Sterimol/B1: 2.75114	Sterimol/B2: 3.4593	Sterimol/B3: 4.7268
Sterimol/B4: 5.00429	Sterimol/L: 16.1495

Surface and Volume Properties
Accessible surface: 521.737	Positive charged surface: 251.319	Negative charged surface: 259.904	Volume: 286.75
Hydrophobic surface: 454.788	Hydrophilic surface: 66.949

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.