MMsINC Database Search


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MMsINC code: MMs03227975

Type: Neutral
Formula: C₁₆H₁₆ClNO₂S

SMILES:

Clc1ccc(SCCNC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H16ClNO2S/c1-20-14-6-2-12(3-7-14)16(19)18-10-11-21-15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8844 kcal/mol

Physical Properties
Molecular Weight: 321.828 g/mol	logS: -5.13142	SlogP: 3.8707	Reactive groups: 0

Topological Properties
Globularity: 0.00575428	Sterimol/B1: 2.37528	Sterimol/B2: 2.37659	Sterimol/B3: 2.73133
Sterimol/B4: 7.08719	Sterimol/L: 18.7541

Surface and Volume Properties
Accessible surface: 575.586	Positive charged surface: 308.565	Negative charged surface: 267.021	Volume: 296.125
Hydrophobic surface: 489.515	Hydrophilic surface: 86.071

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.