MMsINC Database Search


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MMsINC code: MMs01381708

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1cc(NC(=S)N(Cc2ccccc2)C)ccc1C

InChI:

InChI=1/C16H17ClN2S/c1-12-8-9-14(10-15(12)17)18-16(20)19(2)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.979 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -5.43844	SlogP: 4.74362	Reactive groups: 0

Topological Properties
Globularity: 0.0479331	Sterimol/B1: 2.86057	Sterimol/B2: 3.88758	Sterimol/B3: 3.95054
Sterimol/B4: 6.07094	Sterimol/L: 15.5692

Surface and Volume Properties
Accessible surface: 536.583	Positive charged surface: 297.683	Negative charged surface: 238.9	Volume: 291.375
Hydrophobic surface: 480.098	Hydrophilic surface: 56.485

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.