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CHEMDIV-ZINC06745051

MMsINC code: MMs01008817

Type: Ionized
Formula: C₂₃H₂₇N₄OS+

SMILES:

S(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NCC[NH+]2CCCC2)ccc1

InChI:

InChI=1/C23H26N4OS/c1-29-18-8-6-7-17(15-18)25-22-16-20(19-9-2-3-10-21(19)26-22)23(28)24-11-14-27-12-4-5-13-27/h2-3,6-10,15-16H,4-5,11-14H2,1H3,(H,24,28)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9723 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.562 g/mol	logS: -5.49841	SlogP: 3.1088	Reactive groups: 0

Topological Properties
Globularity: 0.0383342	Sterimol/B1: 3.11672	Sterimol/B2: 5.16157	Sterimol/B3: 6.04691
Sterimol/B4: 6.30403	Sterimol/L: 20.4873

Surface and Volume Properties
Accessible surface: 734.744	Positive charged surface: 478.994	Negative charged surface: 251.465	Volume: 404.625
Hydrophobic surface: 587.443	Hydrophilic surface: 147.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01008816
CHEMDIV-ZINC06745051