MMsINC Database Search


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MMsINC code: MMs02700036

Type: Neutral
Formula: C₁₇H₁₉ClN₂OS

SMILES:

Clc1cc(ccc1)CN(CC(O)C)C(=S)Nc1ccccc1

InChI:

InChI=1/C17H19ClN2OS/c1-13(21)11-20(12-14-6-5-7-15(18)10-14)17(22)19-16-8-3-2-4-9-16/h2-10,13,21H,11-12H2,1H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.99 kcal/mol

Physical Properties
Molecular Weight: 334.871 g/mol	logS: -5.40264	SlogP: 4.1862	Reactive groups: 0

Topological Properties
Globularity: 0.137843	Sterimol/B1: 2.38038	Sterimol/B2: 3.46765	Sterimol/B3: 4.23372
Sterimol/B4: 9.9117	Sterimol/L: 15.6029

Surface and Volume Properties
Accessible surface: 576.379	Positive charged surface: 309.926	Negative charged surface: 266.453	Volume: 318.75
Hydrophobic surface: 476.331	Hydrophilic surface: 100.048

Pharmacophoric Properties
Hydrogen bond donors: 2	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.