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MMsINC code: MMs02740948

Type: Neutral
Formula: C₂₀H₁₇Cl₂N₃O₃S

SMILES:

Clc1c(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2ncccc2)cccc1Cl

InChI:

InChI=1/C20H17Cl2N3O3S/c21-17-10-6-11-18(20(17)22)25(29(27,28)16-8-2-1-3-9-16)14-19(26)24-13-15-7-4-5-12-23-15/h1-12H,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.782 kcal/mol

Physical Properties
Molecular Weight: 450.346 g/mol	logS: -5.42613	SlogP: 4.1665	Reactive groups: 0

Topological Properties
Globularity: 0.0736354	Sterimol/B1: 2.91705	Sterimol/B2: 3.73886	Sterimol/B3: 4.8778
Sterimol/B4: 9.70039	Sterimol/L: 17.3834

Surface and Volume Properties
Accessible surface: 659.521	Positive charged surface: 337.916	Negative charged surface: 321.606	Volume: 380.375
Hydrophobic surface: 558.696	Hydrophilic surface: 100.825

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.