MMsINC Database Search


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MMsINC code: MMs02250339

Type: Neutral
Formula: C₁₀H₁₄OS

SMILES:

S(C(C)c1ccccc1)CCO

InChI:

InChI=1/C10H14OS/c1-9(12-8-7-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7124 kcal/mol

Physical Properties
Molecular Weight: 182.287 g/mol	logS: -2.47499	SlogP: 2.5686	Reactive groups: 0

Topological Properties
Globularity: 0.126414	Sterimol/B1: 2.01571	Sterimol/B2: 2.46105	Sterimol/B3: 4.69726
Sterimol/B4: 4.88032	Sterimol/L: 13.7119

Surface and Volume Properties
Accessible surface: 404.395	Positive charged surface: 257.868	Negative charged surface: 146.527	Volume: 190.125
Hydrophobic surface: 306.782	Hydrophilic surface: 97.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.