MMsINC Database Search


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MMsINC code: MMs02214274

Type: Neutral
Formula: C₁₀H₁₄O₂S

SMILES:

S(=O)(=O)(CCC)c1ccc(cc1)C

InChI:

InChI=1/C10H14O2S/c1-3-8-13(11,12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8582 kcal/mol

Physical Properties
Molecular Weight: 198.286 g/mol	logS: -2.52847	SlogP: 2.17872	Reactive groups: 0

Topological Properties
Globularity: 0.0902741	Sterimol/B1: 2.07662	Sterimol/B2: 3.61319	Sterimol/B3: 3.62502
Sterimol/B4: 4.89453	Sterimol/L: 13.748

Surface and Volume Properties
Accessible surface: 414.126	Positive charged surface: 234.804	Negative charged surface: 179.322	Volume: 191.5
Hydrophobic surface: 333.963	Hydrophilic surface: 80.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.