MMsINC Database Search


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MMsINC code: MMs00362943

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

s1cccc1C(=O)\C=C\c1ccc(cc1C)C

InChI:

InChI=1/C15H14OS/c1-11-5-6-13(12(2)10-11)7-8-14(16)15-4-3-9-17-15/h3-10H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3256 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -4.71802	SlogP: 4.26104	Reactive groups: 1

Topological Properties
Globularity: 0.00694838	Sterimol/B1: 2.51224	Sterimol/B2: 2.51272	Sterimol/B3: 2.66364
Sterimol/B4: 6.14395	Sterimol/L: 15.7923

Surface and Volume Properties
Accessible surface: 483.991	Positive charged surface: 229.969	Negative charged surface: 254.022	Volume: 245
Hydrophobic surface: 447.05	Hydrophilic surface: 36.941

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.