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MMsINC code: MMs00525076

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)Nc2cccnc2)ccc1

InChI:

InChI=1/C20H18ClN3O3S/c1-15-7-9-19(10-8-15)28(26,27)24(18-6-2-4-16(21)12-18)14-20(25)23-17-5-3-11-22-13-17/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)=101.156 kcal/mol

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

Topological Properties
Globularity: 0.0724468	Sterimol/B1: 3.24338	Sterimol/B2: 3.61578	Sterimol/B3: 4.62361
Sterimol/B4: 9.00757	Sterimol/L: 17.9227

Surface and Volume Properties
Accessible surface: 655.289	Positive charged surface: 358.356	Negative charged surface: 296.933	Volume: 366.875
Hydrophobic surface: 559.039	Hydrophilic surface: 96.25

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.