MMsINC Database Search


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MMsINC code: MMs02278865

Type: Neutral
Formula: C₁₄H₁₂OS

SMILES:

s1c2c(CCc3c(CC2=O)cccc3)cc1

InChI:

InChI=1/C14H12OS/c15-13-9-12-4-2-1-3-10(12)5-6-11-7-8-16-14(11)13/h1-4,7-8H,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.169 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -3.85818	SlogP: 3.27201	Reactive groups: 0

Topological Properties
Globularity: 0.227516	Sterimol/B1: 2.30302	Sterimol/B2: 3.0674	Sterimol/B3: 4.60838
Sterimol/B4: 5.8762	Sterimol/L: 11.752

Surface and Volume Properties
Accessible surface: 410.667	Positive charged surface: 209.697	Negative charged surface: 200.97	Volume: 216.125
Hydrophobic surface: 378.254	Hydrophilic surface: 32.413

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.