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CHEMDIV-ZINC04950758

MMsINC code: MMs00972284

Type: Ionized
Formula: C₂₁H₂₈N₃O₂S+

SMILES:

s1c-2c(cc1C(=O)NCC[NH+](CCCC)CC)C(=O)Nc1c-2cc(cc1)C

InChI:

InChI=1/C21H27N3O2S/c1-4-6-10-24(5-2)11-9-22-21(26)18-13-16-19(27-18)15-12-14(3)7-8-17(15)23-20(16)25/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,22,26)(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6083 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.54 g/mol	logS: -5.77618	SlogP: 2.72392	Reactive groups: 0

Topological Properties
Globularity: 0.0405792	Sterimol/B1: 2.71829	Sterimol/B2: 4.3105	Sterimol/B3: 5.30965
Sterimol/B4: 6.84854	Sterimol/L: 20.5679

Surface and Volume Properties
Accessible surface: 712.49	Positive charged surface: 462.012	Negative charged surface: 250.478	Volume: 389.5
Hydrophobic surface: 538.018	Hydrophilic surface: 174.472

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:

MMs00972283
CHEMDIV-ZINC04950758