MMsINC Database Search


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MMsINC code: MMs01135970

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂OS

SMILES:

Clc1cc(ccc1Cl)CSc1ncc(n1CCc1ccccc1)CO

InChI:

InChI=1/C19H18Cl2N2OS/c20-17-7-6-15(10-18(17)21)13-25-19-22-11-16(12-24)23(19)9-8-14-4-2-1-3-5-14/h1-7,10-11,24H,8-9,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7916 kcal/mol

Physical Properties
Molecular Weight: 393.338 g/mol	logS: -6.49604	SlogP: 6.01637	Reactive groups: 0

Topological Properties
Globularity: 0.0573444	Sterimol/B1: 2.49548	Sterimol/B2: 3.93004	Sterimol/B3: 4.40541
Sterimol/B4: 10.2757	Sterimol/L: 17.2951

Surface and Volume Properties
Accessible surface: 653.978	Positive charged surface: 344.527	Negative charged surface: 309.451	Volume: 354.625
Hydrophobic surface: 549.624	Hydrophilic surface: 104.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.