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CHEMDIV-ZINC05022440

MMsINC code: MMs00979489

Type: Ionized
Formula: C₂₂H₃₀N₄O₂S+2

SMILES:

s1c-2c(cc1C(=O)NCCC[NH+]1CC[NH+](CC1)CC)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C22H28N4O2S/c1-3-25-11-13-26(14-12-25)10-6-9-23-21(27)19-15-17-20(29-19)16-7-4-5-8-18(16)24(2)22(17)28/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,23,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.268 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.574 g/mol	logS: -4.37618	SlogP: -0.0717	Reactive groups: 0

Topological Properties
Globularity: 0.0366884	Sterimol/B1: 2.56183	Sterimol/B2: 3.05662	Sterimol/B3: 4.62823
Sterimol/B4: 7.2136	Sterimol/L: 21.5181

Surface and Volume Properties
Accessible surface: 721.499	Positive charged surface: 522.941	Negative charged surface: 198.558	Volume: 410.5
Hydrophobic surface: 564.341	Hydrophilic surface: 157.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs00979488
CHEMDIV-ZINC05022440