MMsINC Database Search


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MMsINC code: MMs02782768

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2cccnc2)ccc1C

InChI:

InChI=1/C20H18ClN3O3S/c1-15-9-10-17(12-19(15)21)24(28(26,27)18-7-3-2-4-8-18)14-20(25)23-16-6-5-11-22-13-16/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)=104.734 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -4.75535	SlogP: 3.87742	Reactive groups: 0

Topological Properties
Globularity: 0.119763	Sterimol/B1: 2.12036	Sterimol/B2: 3.6716	Sterimol/B3: 4.6157
Sterimol/B4: 11.5335	Sterimol/L: 16.6209

Surface and Volume Properties
Accessible surface: 652.064	Positive charged surface: 361.431	Negative charged surface: 290.633	Volume: 366.625
Hydrophobic surface: 555.929	Hydrophilic surface: 96.135

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.