MMsINC Database Search


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MMsINC code: MMs02400081

Type: Neutral
Formula: C₂₀H₁₄O₂S

SMILES:

S(C1(OC(=O)c2c1cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H14O2S/c21-19-17-13-7-8-14-18(17)20(22-19,15-9-3-1-4-10-15)23-16-11-5-2-6-12-16/h1-14H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5115 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -6.52861	SlogP: 5.1619	Reactive groups: 0

Topological Properties
Globularity: 0.223814	Sterimol/B1: 2.51864	Sterimol/B2: 3.68438	Sterimol/B3: 4.68164
Sterimol/B4: 7.66581	Sterimol/L: 14.4364

Surface and Volume Properties
Accessible surface: 527.807	Positive charged surface: 262.33	Negative charged surface: 265.477	Volume: 301.75
Hydrophobic surface: 454.66	Hydrophilic surface: 73.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.