MMsINC Database Search


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MMsINC code: MMs02689006

Type: Neutral
Formula: C₁₅H₁₀O₂S

SMILES:

s1c(ccc1C)C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C15H10O2S/c1-9-6-7-10(18-9)8-13-14(16)11-4-2-3-5-12(11)15(13)17/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7285 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.54691	SlogP: 3.51912	Reactive groups: 1

Topological Properties
Globularity: 0.0218037	Sterimol/B1: 2.44953	Sterimol/B2: 2.53348	Sterimol/B3: 3.14136
Sterimol/B4: 6.30656	Sterimol/L: 14.444

Surface and Volume Properties
Accessible surface: 457.457	Positive charged surface: 232.609	Negative charged surface: 224.848	Volume: 233.75
Hydrophobic surface: 389.782	Hydrophilic surface: 67.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.