MMsINC Database Search


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MMsINC code: MMs02880865

Type: Neutral
Formula: C₁₀H₁₄OS

SMILES:

s1cc(cc1)C(=O)CCCCC

InChI:

InChI=1/C10H14OS/c1-2-3-4-5-10(11)9-6-7-12-8-9/h6-8H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9471 kcal/mol

Physical Properties
Molecular Weight: 182.287 g/mol	logS: -3.09833	SlogP: 3.5111	Reactive groups: 0

Topological Properties
Globularity: 0.0265339	Sterimol/B1: 2.37635	Sterimol/B2: 2.37752	Sterimol/B3: 3.52877
Sterimol/B4: 3.88975	Sterimol/L: 14.7441

Surface and Volume Properties
Accessible surface: 405.91	Positive charged surface: 229.632	Negative charged surface: 176.278	Volume: 189.75
Hydrophobic surface: 351.246	Hydrophilic surface: 54.664

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.