MMsINC Database Search


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MMsINC code: MMs01376765

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)N(Cc1ccccc1)CCC

InChI:

InChI=1/C17H18Cl2N2S/c1-2-10-21(12-13-6-4-3-5-7-13)17(22)20-16-9-8-14(18)11-15(16)19/h3-9,11H,2,10,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9826 kcal/mol

Physical Properties
Molecular Weight: 353.317 g/mol	logS: -6.54124	SlogP: 5.8688	Reactive groups: 0

Topological Properties
Globularity: 0.140951	Sterimol/B1: 2.37253	Sterimol/B2: 4.13394	Sterimol/B3: 4.64278
Sterimol/B4: 9.97989	Sterimol/L: 15.6895

Surface and Volume Properties
Accessible surface: 581.879	Positive charged surface: 272.474	Negative charged surface: 309.405	Volume: 325.125
Hydrophobic surface: 515.588	Hydrophilic surface: 66.291

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.