MMsINC Database Search


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MMsINC code: MMs03172818

Type: Neutral
Formula: C₁₉H₁₈O₃S

SMILES:

S(Oc1cc2c(cc1)cccc2)(=O)(=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H18O3S/c1-13-10-14(2)19(15(3)11-13)23(20,21)22-18-9-8-16-6-4-5-7-17(16)12-18/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.697 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -6.15495	SlogP: 4.53276	Reactive groups: 0

Topological Properties
Globularity: 0.164452	Sterimol/B1: 3.05093	Sterimol/B2: 4.5502	Sterimol/B3: 4.67647
Sterimol/B4: 7.18903	Sterimol/L: 14.8569

Surface and Volume Properties
Accessible surface: 551.147	Positive charged surface: 281.729	Negative charged surface: 258.582	Volume: 305.625
Hydrophobic surface: 501.81	Hydrophilic surface: 49.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.