MMsINC Database Search


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MMsINC code: MMs01350452

Type: Neutral
Formula: C₁₈H₂₀ClN₃S

SMILES:

Clc1cc(N2CCN(CC2)C(=S)NCc2ccccc2)ccc1

InChI:

InChI=1/C18H20ClN3S/c19-16-7-4-8-17(13-16)21-9-11-22(12-10-21)18(23)20-14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.702 kcal/mol

Physical Properties
Molecular Weight: 345.898 g/mol	logS: -5.3247	SlogP: 3.8031	Reactive groups: 0

Topological Properties
Globularity: 0.0637597	Sterimol/B1: 2.80738	Sterimol/B2: 3.79241	Sterimol/B3: 3.98727
Sterimol/B4: 7.39672	Sterimol/L: 17.4889

Surface and Volume Properties
Accessible surface: 608.611	Positive charged surface: 333.926	Negative charged surface: 274.686	Volume: 328.375
Hydrophobic surface: 527.643	Hydrophilic surface: 80.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.