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MMsINC code: MMs01101423

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)cc(C(=O)NC(=S)Nc2ccc(cc2)CCCC)c1OC

InChI:

InChI=1/C19H20Cl2N2O2S/c1-3-4-5-12-6-8-14(9-7-12)22-19(26)23-18(24)15-10-13(20)11-16(21)17(15)25-2/h6-11H,3-5H2,1-2H3,(H2,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.986 kcal/mol

Physical Properties
Molecular Weight: 411.353 g/mol	logS: -8.3569	SlogP: 5.47137	Reactive groups: 0

Topological Properties
Globularity: 0.0280381	Sterimol/B1: 2.51245	Sterimol/B2: 4.83317	Sterimol/B3: 5.43354
Sterimol/B4: 5.66542	Sterimol/L: 21.4265

Surface and Volume Properties
Accessible surface: 669.247	Positive charged surface: 364.592	Negative charged surface: 304.655	Volume: 368.125
Hydrophobic surface: 542.314	Hydrophilic surface: 126.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.