MMsINC Database Search


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MMsINC code: MMs00434516

Type: Ionized
Formula: C₂₂H₃₁N₃O₂S+2

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29N3O2S/c26-28(27,22-9-5-2-6-10-22)25-17-15-24(16-18-25)21-11-13-23(14-12-21)19-20-7-3-1-4-8-20/h1-10,21H,11-19H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5086 kcal/mol

Physical Properties
Molecular Weight: 401.575 g/mol	logS: -3.51456	SlogP: 0.0897	Reactive groups: 0

Topological Properties
Globularity: 0.0748185	Sterimol/B1: 2.66555	Sterimol/B2: 4.07362	Sterimol/B3: 4.76211
Sterimol/B4: 6.65977	Sterimol/L: 18.8376

Surface and Volume Properties
Accessible surface: 679.187	Positive charged surface: 458.965	Negative charged surface: 220.222	Volume: 402.375
Hydrophobic surface: 580.55	Hydrophilic surface: 98.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00434515
ASINEX-ZINC05007156