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MMsINC code: MMs01273537

Type: Neutral
Formula: C₂₁H₁₉ClN₂S

SMILES:

Clc1cc(NC(=S)Nc2ccccc2Cc2ccccc2)ccc1C

InChI:

InChI=1/C21H19ClN2S/c1-15-11-12-18(14-19(15)22)23-21(25)24-20-10-6-5-9-17(20)13-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.369 kcal/mol

Physical Properties
Molecular Weight: 366.916 g/mol	logS: -7.16638	SlogP: 6.04809	Reactive groups: 0

Topological Properties
Globularity: 0.106582	Sterimol/B1: 2.56733	Sterimol/B2: 4.77458	Sterimol/B3: 5.60054
Sterimol/B4: 6.04376	Sterimol/L: 15.2953

Surface and Volume Properties
Accessible surface: 598.619	Positive charged surface: 306.655	Negative charged surface: 291.964	Volume: 350.875
Hydrophobic surface: 534.526	Hydrophilic surface: 64.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.