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MMsINC code: MMs00342362

Type: Ionized
Formula: C₂₀H₃₀N₂O₃S+2

SMILES:

s1cccc1COc1ccc(cc1OC)C[NH2+]CCC[NH+]1CCOCC1

InChI:

InChI=1/C20H28N2O3S/c1-23-20-14-17(5-6-19(20)25-16-18-4-2-13-26-18)15-21-7-3-8-22-9-11-24-12-10-22/h2,4-6,13-14,21H,3,7-12,15-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.801 kcal/mol

Physical Properties
Molecular Weight: 378.537 g/mol	logS: -3.14307	SlogP: 1.2371	Reactive groups: 0

Topological Properties
Globularity: 0.0526511	Sterimol/B1: 2.19906	Sterimol/B2: 2.27828	Sterimol/B3: 6.17265
Sterimol/B4: 7.86751	Sterimol/L: 22.5501

Surface and Volume Properties
Accessible surface: 722.26	Positive charged surface: 549.252	Negative charged surface: 173.007	Volume: 384.5
Hydrophobic surface: 641.76	Hydrophilic surface: 80.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00342361
ASINEX-ZINC04488589