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PUBCHEM-ZINC05866674

MMsINC code: MMs03423857

Type: Ionized
Formula: C₂₂H₃₃N₄OS+

SMILES:

S=C(N(Cc1ccc(OC)cc1)Cc1cccnc1)NCCC[NH+](CC)CC

InChI:

InChI=1/C22H32N4OS/c1-4-25(5-2)15-7-14-24-22(28)26(18-20-8-6-13-23-16-20)17-19-9-11-21(27-3)12-10-19/h6,8-13,16H,4-5,7,14-15,17-18H2,1-3H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8506 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.599 g/mol	logS: -4.00965	SlogP: 2.8145	Reactive groups: 0

Topological Properties
Globularity: 0.0750255	Sterimol/B1: 2.3279	Sterimol/B2: 3.39604	Sterimol/B3: 6.23979
Sterimol/B4: 10.4995	Sterimol/L: 18.3476

Surface and Volume Properties
Accessible surface: 749.28	Positive charged surface: 547.328	Negative charged surface: 201.951	Volume: 427
Hydrophobic surface: 604.197	Hydrophilic surface: 145.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03423856
PUBCHEM-ZINC05866674