MMsINC Database Search


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MMsINC code: MMs02864614

Type: Neutral
Formula: C₁₂H₁₈OS

SMILES:

s1cccc1C(=O)C(CCCC)CC

InChI:

InChI=1/C12H18OS/c1-3-5-7-10(4-2)12(13)11-8-6-9-14-11/h6,8-10H,3-5,7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3553 kcal/mol

Physical Properties
Molecular Weight: 210.341 g/mol	logS: -3.96824	SlogP: 4.1472	Reactive groups: 0

Topological Properties
Globularity: 0.0833934	Sterimol/B1: 2.85211	Sterimol/B2: 3.52921	Sterimol/B3: 3.9978
Sterimol/B4: 4.59745	Sterimol/L: 14.5181

Surface and Volume Properties
Accessible surface: 436.753	Positive charged surface: 272.752	Negative charged surface: 164.001	Volume: 219
Hydrophobic surface: 368.976	Hydrophilic surface: 67.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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.