MMsINC Database Search


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MMsINC code: MMs02307220

Type: Neutral
Formula: C₁₄H₁₄O₂S

SMILES:

s1cccc1CCC(OCc1ccccc1)=O

InChI:

InChI=1/C14H14O2S/c15-14(9-8-13-7-4-10-17-13)16-11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3593 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.28457	SlogP: 3.69047	Reactive groups: 1

Topological Properties
Globularity: 0.0684462	Sterimol/B1: 2.35369	Sterimol/B2: 3.509	Sterimol/B3: 4.07531
Sterimol/B4: 4.88984	Sterimol/L: 16.3803

Surface and Volume Properties
Accessible surface: 503.355	Positive charged surface: 270.92	Negative charged surface: 232.435	Volume: 240.375
Hydrophobic surface: 458.968	Hydrophilic surface: 44.387

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.