MMsINC Database Search


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MMsINC code: MMs02776228

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H20ClN3O3S/c1-15-5-8-19(12-16(15)2)25(14-21(26)24-18-4-3-11-23-13-18)29(27,28)20-9-6-17(22)7-10-20/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.631 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -5.54272	SlogP: 4.18584	Reactive groups: 0

Topological Properties
Globularity: 0.0964404	Sterimol/B1: 1.969	Sterimol/B2: 3.93954	Sterimol/B3: 4.04915
Sterimol/B4: 11.5202	Sterimol/L: 17.502

Surface and Volume Properties
Accessible surface: 667.464	Positive charged surface: 356.167	Negative charged surface: 311.297	Volume: 381.625
Hydrophobic surface: 571.733	Hydrophilic surface: 95.731

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.