MMsINC Database Search


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MMsINC code: MMs01250823

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂OS

SMILES:

Clc1c2c(sc1C(=O)Nc1ccccc1N1CCCCC1)cc(Cl)cc2

InChI:

InChI=1/C20H18Cl2N2OS/c21-13-8-9-14-17(12-13)26-19(18(14)22)20(25)23-15-6-2-3-7-16(15)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.817 kcal/mol

Physical Properties
Molecular Weight: 405.349 g/mol	logS: -7.15836	SlogP: 6.4507	Reactive groups: 0

Topological Properties
Globularity: 0.0531889	Sterimol/B1: 2.56063	Sterimol/B2: 3.18722	Sterimol/B3: 4.25085
Sterimol/B4: 9.31104	Sterimol/L: 16.0672

Surface and Volume Properties
Accessible surface: 624.865	Positive charged surface: 311.586	Negative charged surface: 307.626	Volume: 355.875
Hydrophobic surface: 594.279	Hydrophilic surface: 30.586

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.