MMsINC Database Search


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MMsINC code: MMs00364769

Type: Neutral
Formula: C₁₁H₁₆OS

SMILES:

S(=O)(Cc1ccccc1)CCCC

InChI:

InChI=1/C11H16OS/c1-2-3-9-13(12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9086 kcal/mol

Physical Properties
Molecular Weight: 196.314 g/mol	logS: -2.66329	SlogP: 3.0018	Reactive groups: 0

Topological Properties
Globularity: 0.0548277	Sterimol/B1: 2.21091	Sterimol/B2: 3.59173	Sterimol/B3: 3.72709
Sterimol/B4: 3.88302	Sterimol/L: 15.2883

Surface and Volume Properties
Accessible surface: 439.606	Positive charged surface: 296.072	Negative charged surface: 143.534	Volume: 205.625
Hydrophobic surface: 391.742	Hydrophilic surface: 47.864

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.