MMsINC Database Search


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MMsINC code: MMs01307000

Type: Neutral
Formula: C₁₅H₁₅ClN₂S

SMILES:

Clc1ccccc1NC(=S)N(Cc1ccccc1)C

InChI:

InChI=1/C15H15ClN2S/c1-18(11-12-7-3-2-4-8-12)15(19)17-14-10-6-5-9-13(14)16/h2-10H,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.475 kcal/mol

Physical Properties
Molecular Weight: 290.818 g/mol	logS: -5.27797	SlogP: 4.4352	Reactive groups: 0

Topological Properties
Globularity: 0.0603656	Sterimol/B1: 2.36153	Sterimol/B2: 2.50948	Sterimol/B3: 4.21874
Sterimol/B4: 7.24363	Sterimol/L: 14.422

Surface and Volume Properties
Accessible surface: 500.002	Positive charged surface: 267.954	Negative charged surface: 232.048	Volume: 273.125
Hydrophobic surface: 447.796	Hydrophilic surface: 52.206

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.