MMsINC Database Search


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MMsINC code: MMs00386357

Type: Neutral
Formula: C₁₆H₁₇ClN₂OS

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2sccc2)ccc1C

InChI:

InChI=1/C16H17ClN2OS/c1-12-4-5-13(11-14(12)17)18-6-8-19(9-7-18)16(20)15-3-2-10-21-15/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.129 kcal/mol

Physical Properties
Molecular Weight: 320.844 g/mol	logS: -3.99704	SlogP: 3.67232	Reactive groups: 0

Topological Properties
Globularity: 0.075374	Sterimol/B1: 3.06464	Sterimol/B2: 3.43556	Sterimol/B3: 4.413
Sterimol/B4: 5.4092	Sterimol/L: 15.769

Surface and Volume Properties
Accessible surface: 538.445	Positive charged surface: 288.366	Negative charged surface: 250.079	Volume: 291.875
Hydrophobic surface: 491.771	Hydrophilic surface: 46.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.