MMsINC Database Search


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MMsINC code: MMs00284162

Type: Neutral
Formula: C₁₈H₁₉ClN₂S

SMILES:

Clc1ccccc1CN(Cc1ccccc1)C(=S)NCC=C

InChI:

InChI=1/C18H19ClN2S/c1-2-12-20-18(22)21(13-15-8-4-3-5-9-15)14-16-10-6-7-11-17(16)19/h2-11H,1,12-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9879 kcal/mol

Physical Properties
Molecular Weight: 330.883 g/mol	logS: -5.71824	SlogP: 4.9355	Reactive groups: 0

Topological Properties
Globularity: 0.123805	Sterimol/B1: 2.097	Sterimol/B2: 2.46079	Sterimol/B3: 5.61426
Sterimol/B4: 11.4408	Sterimol/L: 13.805

Surface and Volume Properties
Accessible surface: 559.676	Positive charged surface: 287.077	Negative charged surface: 272.599	Volume: 321.125
Hydrophobic surface: 441.053	Hydrophilic surface: 118.623

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.