MMsINC Database Search


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MMsINC code: MMs03561749

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)C)C(C(=O)NCc2ccncc2)C)cc1

InChI:

InChI=1/C16H18ClN3O3S/c1-12(16(21)19-11-13-7-9-18-10-8-13)20(24(2,22)23)15-5-3-14(17)4-6-15/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2292 kcal/mol

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

Topological Properties
Globularity: 0.128813	Sterimol/B1: 2.04847	Sterimol/B2: 4.70766	Sterimol/B3: 5.54935
Sterimol/B4: 7.03262	Sterimol/L: 15.018

Surface and Volume Properties
Accessible surface: 592.838	Positive charged surface: 333.041	Negative charged surface: 259.796	Volume: 321.875
Hydrophobic surface: 473.376	Hydrophilic surface: 119.462

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.