MMsINC Database Search


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MMsINC code: MMs02723299

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C22H22ClN3O3S/c1-16-3-6-20(13-17(16)2)26(30(28,29)21-7-4-19(23)5-8-21)15-22(27)25-14-18-9-11-24-12-10-18/h3-13H,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.463 kcal/mol

Physical Properties
Molecular Weight: 443.955 g/mol	logS: -5.48676	SlogP: 4.12994	Reactive groups: 0

Topological Properties
Globularity: 0.0636743	Sterimol/B1: 2.06872	Sterimol/B2: 3.9216	Sterimol/B3: 4.41386
Sterimol/B4: 11.7452	Sterimol/L: 16.7792

Surface and Volume Properties
Accessible surface: 702.408	Positive charged surface: 388.686	Negative charged surface: 313.722	Volume: 397.75
Hydrophobic surface: 594.402	Hydrophilic surface: 108.006

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.