MMsINC Database Search


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MMsINC code: MMs00889803

Type: Ionized
Formula: C₂₁H₂₈N₃O₂S+

SMILES:

s1cccc1C(=O)NCC(=O)NCC[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C21H27N3O2S/c25-20(16-23-21(26)19-7-4-14-27-19)22-10-13-24-11-8-18(9-12-24)15-17-5-2-1-3-6-17/h1-7,14,18H,8-13,15-16H2,(H,22,25)(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6967 kcal/mol

Physical Properties
Molecular Weight: 386.54 g/mol	logS: -4.15528	SlogP: 1.13167	Reactive groups: 0

Topological Properties
Globularity: 0.0332867	Sterimol/B1: 3.18516	Sterimol/B2: 3.586	Sterimol/B3: 4.47318
Sterimol/B4: 5.67682	Sterimol/L: 23.5205

Surface and Volume Properties
Accessible surface: 714.119	Positive charged surface: 460.71	Negative charged surface: 253.41	Volume: 388.375
Hydrophobic surface: 589.356	Hydrophilic surface: 124.763

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:

MMs00889802
CHEMDIV-ZINC02913169