MMsINC Database Search


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MMsINC code: MMs02249955

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

S(=O)(=O)(N1C2C(CCCC2)c2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C19H21NO2S/c21-23(22,16-9-2-1-3-10-16)20-14-15-8-4-5-11-17(15)18-12-6-7-13-19(18)20/h1-5,8-11,18-19H,6-7,12-14H2/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0239 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -4.39414	SlogP: 4.1837	Reactive groups: 0

Topological Properties
Globularity: 0.3611	Sterimol/B1: 2.40021	Sterimol/B2: 3.50458	Sterimol/B3: 6.47418
Sterimol/B4: 7.24781	Sterimol/L: 11.8066

Surface and Volume Properties
Accessible surface: 517.803	Positive charged surface: 308.679	Negative charged surface: 209.124	Volume: 309.75
Hydrophobic surface: 464.692	Hydrophilic surface: 53.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.