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MMsINC code: MMs01405635

Type: Neutral
Formula: C₂₁H₂₁Cl₂N₃O₃S

SMILES:

Clc1c(S(=O)(=O)N2CCN(CC2)C(=O)CCc2c3c([nH]c2)cccc3)cccc1Cl

InChI:

InChI=1/C21H21Cl2N3O3S/c22-17-5-3-7-19(21(17)23)30(28,29)26-12-10-25(11-13-26)20(27)9-8-15-14-24-18-6-2-1-4-16(15)18/h1-7,14,24H,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4715 kcal/mol

Physical Properties
Molecular Weight: 466.389 g/mol	logS: -4.98363	SlogP: 3.94037	Reactive groups: 0

Topological Properties
Globularity: 0.0772614	Sterimol/B1: 2.66761	Sterimol/B2: 4.07693	Sterimol/B3: 5.27703
Sterimol/B4: 7.93779	Sterimol/L: 17.5262

Surface and Volume Properties
Accessible surface: 689.246	Positive charged surface: 363.85	Negative charged surface: 320.677	Volume: 397.75
Hydrophobic surface: 560.893	Hydrophilic surface: 128.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.