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CHEMDIV-ZINC04886222

MMsINC code: MMs00961434

Type: Ionized
Formula: C₂₃H₃₂N₄OS+2

SMILES:

s1c2nc3cc(ccc3cc2cc1C(=O)NCCC[NH+]1CC[NH+](CC1)CCC)C

InChI:

InChI=1/C23H30N4OS/c1-3-8-26-10-12-27(13-11-26)9-4-7-24-22(28)21-16-19-15-18-6-5-17(2)14-20(18)25-23(19)29-21/h5-6,14-16H,3-4,7-13H2,1-2H3,(H,24,28)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.382 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.602 g/mol	logS: -5.63791	SlogP: 1.07122	Reactive groups: 0

Topological Properties
Globularity: 0.0358217	Sterimol/B1: 2.14676	Sterimol/B2: 4.03485	Sterimol/B3: 4.35786
Sterimol/B4: 8.48852	Sterimol/L: 23.9505

Surface and Volume Properties
Accessible surface: 750.744	Positive charged surface: 528.459	Negative charged surface: 212.437	Volume: 419.125
Hydrophobic surface: 610.503	Hydrophilic surface: 140.241

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:

MMs00961433
CHEMDIV-ZINC04886222