MMsINC Database Search


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MMsINC code: MMs00652489

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)c2c3c(ncc2)cc(Cl)cc3)cc1

InChI:

InChI=1/C19H17Cl2N3O2S/c20-14-1-4-16(5-2-14)27(25,26)24-11-9-23(10-12-24)19-7-8-22-18-13-15(21)3-6-17(18)19/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.813 kcal/mol

Physical Properties
Molecular Weight: 422.336 g/mol	logS: -5.22615	SlogP: 4.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0989996	Sterimol/B1: 2.455	Sterimol/B2: 4.62015	Sterimol/B3: 4.83197
Sterimol/B4: 5.4976	Sterimol/L: 17.6156

Surface and Volume Properties
Accessible surface: 613.853	Positive charged surface: 299.85	Negative charged surface: 310.788	Volume: 357.375
Hydrophobic surface: 525.216	Hydrophilic surface: 88.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.