MMsINC Database Search


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MMsINC code: MMs02375015

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

S1CC(O)c2c(cc(OC)cc2)C1

InChI:

InChI=1/C10H12O2S/c1-12-8-2-3-9-7(4-8)5-13-6-10(9)11/h2-4,10-11H,5-6H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.095 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.32056	SlogP: 2.3373	Reactive groups: 0

Topological Properties
Globularity: 0.0415044	Sterimol/B1: 2.66087	Sterimol/B2: 2.94985	Sterimol/B3: 3.76114
Sterimol/B4: 4.59616	Sterimol/L: 12.3744

Surface and Volume Properties
Accessible surface: 384.713	Positive charged surface: 263.98	Negative charged surface: 120.733	Volume: 184.375
Hydrophobic surface: 280.983	Hydrophilic surface: 103.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.