MMsINC Database Search


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MMsINC code: MMs01171081

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂OS

SMILES:

Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNCC1CC1

InChI:

InChI=1/C19H20Cl2N2OS/c20-13-3-4-14(16(21)9-13)19-15-6-8-25-17(15)5-7-23(19)18(24)11-22-10-12-1-2-12/h3-4,6,8-9,12,19,22H,1-2,5,7,10-11H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7011 kcal/mol

Physical Properties
Molecular Weight: 395.354 g/mol	logS: -5.04769	SlogP: 4.62407	Reactive groups: 0

Topological Properties
Globularity: 0.0851676	Sterimol/B1: 2.77723	Sterimol/B2: 4.68796	Sterimol/B3: 4.76457
Sterimol/B4: 7.78907	Sterimol/L: 16.0008

Surface and Volume Properties
Accessible surface: 630.331	Positive charged surface: 328.829	Negative charged surface: 301.502	Volume: 352.875
Hydrophobic surface: 547.693	Hydrophilic surface: 82.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.