MMsINC Database Search


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MMsINC code: MMs02126955

Type: Neutral
Formula: C₁₆H₁₅ClN₂S

SMILES:

Clc1ccccc1NC(=S)N1CCCc2c1cccc2

InChI:

InChI=1/C16H15ClN2S/c17-13-8-2-3-9-14(13)18-16(20)19-11-5-7-12-6-1-4-10-15(12)19/h1-4,6,8-10H,5,7,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.554 kcal/mol

Physical Properties
Molecular Weight: 302.829 g/mol	logS: -5.71957	SlogP: 4.48957	Reactive groups: 0

Topological Properties
Globularity: 0.298952	Sterimol/B1: 2.55399	Sterimol/B2: 3.87024	Sterimol/B3: 4.84323
Sterimol/B4: 8.84712	Sterimol/L: 11.9199

Surface and Volume Properties
Accessible surface: 485.652	Positive charged surface: 239.988	Negative charged surface: 245.664	Volume: 278.75
Hydrophobic surface: 410.375	Hydrophilic surface: 75.277

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.