MMsINC Database Search


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MMsINC code: MMs03561735

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(ccc2)C)cc1

InChI:

InChI=1/C20H18ClN3O3S/c1-15-4-2-6-18(12-15)24(14-20(25)23-17-5-3-11-22-13-17)28(26,27)19-9-7-16(21)8-10-19/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.766 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -5.0688	SlogP: 3.87742	Reactive groups: 0

Topological Properties
Globularity: 0.094915	Sterimol/B1: 2.39816	Sterimol/B2: 2.97481	Sterimol/B3: 5.0294
Sterimol/B4: 10.0066	Sterimol/L: 17.7264

Surface and Volume Properties
Accessible surface: 648.89	Positive charged surface: 342.413	Negative charged surface: 306.477	Volume: 363.875
Hydrophobic surface: 551.832	Hydrophilic surface: 97.058

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.