MMsINC Database Search


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MMsINC code: MMs00368737

Type: Neutral
Formula: C₁₈H₂₀ClNO₃S

SMILES:

Clc1ccccc1CSCCNC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C18H20ClNO3S/c1-22-15-6-8-16(9-7-15)23-12-18(21)20-10-11-24-13-14-4-2-3-5-17(14)19/h2-9H,10-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5257 kcal/mol

Physical Properties
Molecular Weight: 365.881 g/mol	logS: -5.15228	SlogP: 4.0434	Reactive groups: 0

Topological Properties
Globularity: 0.0207225	Sterimol/B1: 1.969	Sterimol/B2: 3.62653	Sterimol/B3: 4.73345
Sterimol/B4: 6.07883	Sterimol/L: 23.255

Surface and Volume Properties
Accessible surface: 668.774	Positive charged surface: 406.597	Negative charged surface: 262.177	Volume: 341.5
Hydrophobic surface: 565.573	Hydrophilic surface: 103.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.