MMsINC Database Search


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MMsINC code: MMs02764301

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O₃S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(NC(=O)C)cc3)CC2)ccc1Cl

InChI:

InChI=1/C18H19Cl2N3O3S/c1-13(24)21-14-2-5-16(6-3-14)27(25,26)23-10-8-22(9-11-23)15-4-7-17(19)18(20)12-15/h2-7,12H,8-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.311 kcal/mol

Physical Properties
Molecular Weight: 428.34 g/mol	logS: -4.84706	SlogP: 3.4627	Reactive groups: 0

Topological Properties
Globularity: 0.0418696	Sterimol/B1: 2.49923	Sterimol/B2: 3.35728	Sterimol/B3: 4.90908
Sterimol/B4: 5.52625	Sterimol/L: 21.3094

Surface and Volume Properties
Accessible surface: 642.615	Positive charged surface: 325.382	Negative charged surface: 317.233	Volume: 360
Hydrophobic surface: 526.654	Hydrophilic surface: 115.961

Pharmacophoric Properties
Hydrogen bond donors: 1	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.