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MMsINC code: MMs02187769

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)C(=O)NN1c2c(CC1C)cccc2

InChI:

InChI=1/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1918 kcal/mol

Physical Properties
Molecular Weight: 365.841 g/mol	logS: -4.59972	SlogP: 2.08337	Reactive groups: 0

Topological Properties
Globularity: 0.0944475	Sterimol/B1: 2.29963	Sterimol/B2: 3.17707	Sterimol/B3: 5.54157
Sterimol/B4: 7.88311	Sterimol/L: 15.7578

Surface and Volume Properties
Accessible surface: 573.634	Positive charged surface: 297.708	Negative charged surface: 275.926	Volume: 313.375
Hydrophobic surface: 403.21	Hydrophilic surface: 170.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02187770
MICROSOURCE-ZINC00643114