MMsINC Database Search


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MMsINC code: MMs02147254

Type: Neutral
Formula: C₁₅H₁₀OS

SMILES:

S=C1C=C(Oc2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H10OS/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.095 kcal/mol

Physical Properties
Molecular Weight: 238.31 g/mol	logS: -5.80177	SlogP: 3.8381	Reactive groups: 0

Topological Properties
Globularity: 1.34262e-07	Sterimol/B1: 2.33201	Sterimol/B2: 2.33399	Sterimol/B3: 3.66755
Sterimol/B4: 6.30257	Sterimol/L: 14.2217

Surface and Volume Properties
Accessible surface: 449.129	Positive charged surface: 204.512	Negative charged surface: 244.617	Volume: 232.25
Hydrophobic surface: 379.561	Hydrophilic surface: 69.568

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.