MMsINC Database Search


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MMsINC code: MMs03801160

Type: Neutral
Formula: C₁₂H₁₄OS

SMILES:

s1cccc1C(=O)\C=C\C1CCCC1

InChI:

InChI=1/C12H14OS/c13-11(12-6-3-9-14-12)8-7-10-4-1-2-5-10/h3,6-10H,1-2,4-5H2/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3548 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -4.28193	SlogP: 3.6772	Reactive groups: 1

Topological Properties
Globularity: 0.0600912	Sterimol/B1: 3.49527	Sterimol/B2: 3.59243	Sterimol/B3: 3.73509
Sterimol/B4: 3.77328	Sterimol/L: 14.3466

Surface and Volume Properties
Accessible surface: 436.782	Positive charged surface: 250.287	Negative charged surface: 186.496	Volume: 209
Hydrophobic surface: 394.431	Hydrophilic surface: 42.351

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.