MMsINC Database Search


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MMsINC code: MMs01255701

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccc(SCCC(=O)NNC(=O)c2ccccc2)cc1

InChI:

InChI=1/C16H15ClN2O2S/c17-13-6-8-14(9-7-13)22-11-10-15(20)18-19-16(21)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1889 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.24745	SlogP: 3.2834	Reactive groups: 0

Topological Properties
Globularity: 0.00316899	Sterimol/B1: 2.37448	Sterimol/B2: 2.37639	Sterimol/B3: 3.22386
Sterimol/B4: 5.37058	Sterimol/L: 20.306

Surface and Volume Properties
Accessible surface: 588.474	Positive charged surface: 274.843	Negative charged surface: 313.631	Volume: 301.75
Hydrophobic surface: 457.934	Hydrophilic surface: 130.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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.