MMsINC Database Search


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MMsINC code: MMs01281341

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)Nc1c(cccc1CC)CC

InChI:

InChI=1/C17H18Cl2N2S/c1-3-11-6-5-7-12(4-2)16(11)21-17(22)20-15-9-8-13(18)10-14(15)19/h5-10H,3-4H2,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.724 kcal/mol

Physical Properties
Molecular Weight: 353.317 g/mol	logS: -7.28865	SlogP: 5.92704	Reactive groups: 0

Topological Properties
Globularity: 0.0782371	Sterimol/B1: 2.0828	Sterimol/B2: 2.09558	Sterimol/B3: 5.62317
Sterimol/B4: 8.22648	Sterimol/L: 14.734

Surface and Volume Properties
Accessible surface: 567.293	Positive charged surface: 252.513	Negative charged surface: 314.78	Volume: 322.25
Hydrophobic surface: 458.597	Hydrophilic surface: 108.696

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.