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MMsINC code: MMs00946270

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₃S₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CCCNS(=O)(=O)c2sccc2)c(cc1)C

InChI:

InChI=1/C19H24ClN3O3S2/c1-15-6-7-16(20)14-17(15)22-9-11-23(12-10-22)18(24)4-2-8-21-28(25,26)19-5-3-13-27-19/h3,5-7,13-14,21H,2,4,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.654 kcal/mol

Physical Properties
Molecular Weight: 442.004 g/mol	logS: -4.10349	SlogP: 3.11722	Reactive groups: 0

Topological Properties
Globularity: 0.0664661	Sterimol/B1: 3.14521	Sterimol/B2: 3.29725	Sterimol/B3: 6.01438
Sterimol/B4: 6.57841	Sterimol/L: 19.9747

Surface and Volume Properties
Accessible surface: 701.705	Positive charged surface: 379.997	Negative charged surface: 321.708	Volume: 391.75
Hydrophobic surface: 576.567	Hydrophilic surface: 125.138

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.