MMsINC Database Search


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MMsINC code: MMs02346456

Type: Neutral
Formula: C₁₈H₁₄O₂S

SMILES:

S1(=O)(=O)C=CC12C1c3c(C(C2)c2c1cccc2)cccc3

InChI:

InChI=1/C18H14O2S/c19-21(20)10-9-18(21)11-16-12-5-1-3-7-14(12)17(18)15-8-4-2-6-13(15)16/h1-10,16-17H,11H2/t16-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.947 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -3.97755	SlogP: 3.3484	Reactive groups: 0

Topological Properties
Globularity: 0.378704	Sterimol/B1: 2.84643	Sterimol/B2: 3.85616	Sterimol/B3: 3.9801
Sterimol/B4: 7.82014	Sterimol/L: 11.2332

Surface and Volume Properties
Accessible surface: 474.539	Positive charged surface: 244.813	Negative charged surface: 229.726	Volume: 266.75
Hydrophobic surface: 398.544	Hydrophilic surface: 75.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.