MMsINC Database Search


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MMsINC code: MMs01611528

Type: Neutral
Formula: C₁₇H₁₆ClNO₂S

SMILES:

Clc1ccc(OCC(=O)NC2CCSc3c2cccc3)cc1

InChI:

InChI=1/C17H16ClNO2S/c18-12-5-7-13(8-6-12)21-11-17(20)19-15-9-10-22-16-4-2-1-3-14(15)16/h1-8,15H,9-11H2,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9252 kcal/mol

Physical Properties
Molecular Weight: 333.839 g/mol	logS: -5.48203	SlogP: 4.1676	Reactive groups: 0

Topological Properties
Globularity: 0.05462	Sterimol/B1: 2.69402	Sterimol/B2: 3.42425	Sterimol/B3: 3.89152
Sterimol/B4: 7.28996	Sterimol/L: 17.6718

Surface and Volume Properties
Accessible surface: 569.874	Positive charged surface: 294.806	Negative charged surface: 275.068	Volume: 300.125
Hydrophobic surface: 484.908	Hydrophilic surface: 84.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.