MMsINC Database Search


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MMsINC code: MMs00062189

Type: Neutral
Formula: C₁₆H₁₈ClNO₂S

SMILES:

Clc1c2c(sc1C(=O)NC1CCCCC1)cc(OC)cc2

InChI:

InChI=1/C16H18ClNO2S/c1-20-11-7-8-12-13(9-11)21-15(14(12)17)16(19)18-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0389 kcal/mol

Physical Properties
Molecular Weight: 323.844 g/mol	logS: -5.44017	SlogP: 4.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0284348	Sterimol/B1: 3.02665	Sterimol/B2: 3.30113	Sterimol/B3: 3.40083
Sterimol/B4: 5.5209	Sterimol/L: 18.5128

Surface and Volume Properties
Accessible surface: 555.706	Positive charged surface: 342.04	Negative charged surface: 207.701	Volume: 295.875
Hydrophobic surface: 515.221	Hydrophilic surface: 40.485

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.