MMsINC Database Search


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MMsINC code: MMs02950189

Type: Neutral
Formula: C₁₄H₂₁ClOS

SMILES:

Clc1ccc(OCCCCCSC(C)C)cc1

InChI:

InChI=1/C14H21ClOS/c1-12(2)17-11-5-3-4-10-16-14-8-6-13(15)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4943 kcal/mol

Physical Properties
Molecular Weight: 272.84 g/mol	logS: -4.42116	SlogP: 5.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0197202	Sterimol/B1: 2.43459	Sterimol/B2: 2.82707	Sterimol/B3: 3.57066
Sterimol/B4: 4.97273	Sterimol/L: 19.9077

Surface and Volume Properties
Accessible surface: 562.969	Positive charged surface: 340.642	Negative charged surface: 222.328	Volume: 275.875
Hydrophobic surface: 489.086	Hydrophilic surface: 73.883

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.