MMsINC Database Search


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MMsINC code: MMs03775074

Type: Neutral
Formula: C₁₄H₁₉ClO₂S

SMILES:

Clc1ccc(cc1)C(=O)CSCCCCCCO

InChI:

InChI=1/C14H19ClO2S/c15-13-7-5-12(6-8-13)14(17)11-18-10-4-2-1-3-9-16/h5-8,16H,1-4,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.035 kcal/mol

Physical Properties
Molecular Weight: 286.823 g/mol	logS: -4.0205	SlogP: 3.8086	Reactive groups: 0

Topological Properties
Globularity: 0.011332	Sterimol/B1: 2.37411	Sterimol/B2: 2.37618	Sterimol/B3: 2.74545
Sterimol/B4: 5.32471	Sterimol/L: 21.1063

Surface and Volume Properties
Accessible surface: 562.127	Positive charged surface: 339.365	Negative charged surface: 222.762	Volume: 280
Hydrophobic surface: 446.723	Hydrophilic surface: 115.404

Pharmacophoric Properties
Hydrogen bond donors: 1	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.