MMsINC Database Search


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MMsINC code: MMs00405755

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₃O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1ccncc1)CC

InChI:

InChI=1/C16H17Cl2N3O3S/c1-2-21(11-16(22)20-10-12-5-7-19-8-6-12)25(23,24)15-9-13(17)3-4-14(15)18/h3-9H,2,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8671 kcal/mol

Physical Properties
Molecular Weight: 402.302 g/mol	logS: -3.77656	SlogP: 2.9818	Reactive groups: 0

Topological Properties
Globularity: 0.0758496	Sterimol/B1: 2.03015	Sterimol/B2: 3.12569	Sterimol/B3: 4.77728
Sterimol/B4: 9.39755	Sterimol/L: 16.7293

Surface and Volume Properties
Accessible surface: 602.183	Positive charged surface: 335.753	Negative charged surface: 266.43	Volume: 334.875
Hydrophobic surface: 475.017	Hydrophilic surface: 127.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.