MMsINC Database Search


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MMsINC code: MMs00627838

Type: Neutral
Formula: C₁₇H₁₆ClNO₂S

SMILES:

Clc1ccc(SCCC(=O)Nc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C17H16ClNO2S/c1-12(20)13-3-2-4-15(11-13)19-17(21)9-10-22-16-7-5-14(18)6-8-16/h2-8,11H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0522 kcal/mol

Physical Properties
Molecular Weight: 333.839 g/mol	logS: -5.33119	SlogP: 4.6635	Reactive groups: 0

Topological Properties
Globularity: 0.0172114	Sterimol/B1: 2.5272	Sterimol/B2: 2.62516	Sterimol/B3: 3.09627
Sterimol/B4: 7.27532	Sterimol/L: 17.7329

Surface and Volume Properties
Accessible surface: 596.623	Positive charged surface: 293.764	Negative charged surface: 302.859	Volume: 307.125
Hydrophobic surface: 478.108	Hydrophilic surface: 118.515

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.