MMsINC Database Search


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MMsINC code: MMs02434406

Type: Neutral
Formula: C₁₉H₁₅NO₂S

SMILES:

S(O)(=O)CNc1c2c(c3c(c1)c1c(cc3)cccc1)cccc2

InChI:

InChI=1/C19H15NO2S/c21-23(22)12-20-19-11-18-14-6-2-1-5-13(14)9-10-16(18)15-7-3-4-8-17(15)19/h1-11,20H,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.827 kcal/mol

Physical Properties
Molecular Weight: 321.4 g/mol	logS: -6.69051	SlogP: 4.1716	Reactive groups: 0

Topological Properties
Globularity: 0.0313843	Sterimol/B1: 2.75393	Sterimol/B2: 3.17774	Sterimol/B3: 6.12844
Sterimol/B4: 6.9754	Sterimol/L: 13.5844

Surface and Volume Properties
Accessible surface: 537.215	Positive charged surface: 262.765	Negative charged surface: 241.236	Volume: 294.625
Hydrophobic surface: 411.014	Hydrophilic surface: 126.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02434407
NCID-ZINC05053100