MMsINC Database Search


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MMsINC code: MMs01465911

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₅S

SMILES:

Clc1ncccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1

InChI:

InChI=1/C21H18ClN3O5S/c1-25(16-6-3-2-4-7-16)31(28,29)17-11-9-15(10-12-17)21(27)30-14-19(26)24-18-8-5-13-23-20(18)22/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.026 kcal/mol

Physical Properties
Molecular Weight: 459.91 g/mol	logS: -5.28787	SlogP: 3.3556	Reactive groups: 0

Topological Properties
Globularity: 0.0431055	Sterimol/B1: 2.08923	Sterimol/B2: 4.13322	Sterimol/B3: 4.39859
Sterimol/B4: 7.4144	Sterimol/L: 20.9102

Surface and Volume Properties
Accessible surface: 699.918	Positive charged surface: 368.219	Negative charged surface: 331.699	Volume: 394
Hydrophobic surface: 546.009	Hydrophilic surface: 153.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.