MMsINC Database Search


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MMsINC code: MMs00877214

Type: Neutral
Formula: C₂₂H₂₅ClN₄O₃S

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)CCCCCN2C(=O)c3sccc3NC2=O)cc1

InChI:

InChI=1/C22H25ClN4O3S/c23-16-5-7-17(8-6-16)25-11-13-26(14-12-25)19(28)4-2-1-3-10-27-21(29)20-18(9-15-31-20)24-22(27)30/h5-9,15H,1-4,10-14H2,(H,24,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.97 kcal/mol

Physical Properties
Molecular Weight: 460.986 g/mol	logS: -4.79727	SlogP: 4.2984	Reactive groups: 0

Topological Properties
Globularity: 0.0396654	Sterimol/B1: 3.01516	Sterimol/B2: 3.16661	Sterimol/B3: 4.99208
Sterimol/B4: 5.34018	Sterimol/L: 25.0162

Surface and Volume Properties
Accessible surface: 742.943	Positive charged surface: 431.386	Negative charged surface: 311.556	Volume: 413.375
Hydrophobic surface: 602.581	Hydrophilic surface: 140.362

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.