MMsINC Database Search


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MMsINC code: MMs02764927

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)C)C(C(=O)NCc2cccnc2)C)cc1

InChI:

InChI=1/C16H18ClN3O3S/c1-12(16(21)19-11-13-4-3-9-18-10-13)20(24(2,22)23)15-7-5-14(17)6-8-15/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0085 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -3.04227	SlogP: 2.4723	Reactive groups: 0

Topological Properties
Globularity: 0.145237	Sterimol/B1: 2.28093	Sterimol/B2: 4.36989	Sterimol/B3: 6.5642
Sterimol/B4: 6.60842	Sterimol/L: 16.4365

Surface and Volume Properties
Accessible surface: 590.374	Positive charged surface: 320.577	Negative charged surface: 269.797	Volume: 321.5
Hydrophobic surface: 469.954	Hydrophilic surface: 120.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.