MMsINC Database Search


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MMsINC code: MMs02489475

Type: Neutral
Formula: C₁₇H₁₂OS

SMILES:

s1cccc1C(=O)\C=C/c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H12OS/c18-16(17-9-4-12-19-17)11-10-14-7-3-6-13-5-1-2-8-15(13)14/h1-12H/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0007 kcal/mol

Physical Properties
Molecular Weight: 264.348 g/mol	logS: -5.64806	SlogP: 4.7974	Reactive groups: 1

Topological Properties
Globularity: 0.0661275	Sterimol/B1: 2.097	Sterimol/B2: 3.59894	Sterimol/B3: 4.27559
Sterimol/B4: 5.06829	Sterimol/L: 15.4233

Surface and Volume Properties
Accessible surface: 474.578	Positive charged surface: 223.649	Negative charged surface: 243.404	Volume: 257.25
Hydrophobic surface: 459.835	Hydrophilic surface: 14.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.