MMsINC Database Search


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MMsINC code: MMs03325573

Type: Neutral
Formula: C₁₆H₁₇ClN₂OS

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)Cc2sccc2)cc1

InChI:

InChI=1/C16H17ClN2OS/c17-13-3-5-14(6-4-13)18-7-9-19(10-8-18)16(20)12-15-2-1-11-21-15/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.588 kcal/mol

Physical Properties
Molecular Weight: 320.844 g/mol	logS: -3.89804	SlogP: 3.29277	Reactive groups: 0

Topological Properties
Globularity: 0.0625784	Sterimol/B1: 3.524	Sterimol/B2: 3.81502	Sterimol/B3: 3.97966
Sterimol/B4: 4.27548	Sterimol/L: 18.3804

Surface and Volume Properties
Accessible surface: 548.727	Positive charged surface: 295.433	Negative charged surface: 253.294	Volume: 294.125
Hydrophobic surface: 509.058	Hydrophilic surface: 39.669

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.