MMsINC Database Search


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MMsINC code: MMs01223291

Type: Neutral
Formula: C₁₄H₁₀OS

SMILES:

s1cccc1\C=C/1\Cc2c(cccc2)C\1=O

InChI:

InChI=1/C14H10OS/c15-14-11(9-12-5-3-7-16-12)8-10-4-1-2-6-13(10)14/h1-7,9H,8H2/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4683 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -3.96364	SlogP: 3.57047	Reactive groups: 1

Topological Properties
Globularity: 0.00563786	Sterimol/B1: 2.37708	Sterimol/B2: 2.38003	Sterimol/B3: 2.81579
Sterimol/B4: 5.89359	Sterimol/L: 14.2731

Surface and Volume Properties
Accessible surface: 427.844	Positive charged surface: 200.235	Negative charged surface: 227.609	Volume: 217.125
Hydrophobic surface: 385.251	Hydrophilic surface: 42.593

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

MMs01223292
ENAMINE-ZINC00079736