MMsINC Database Search


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MMsINC code: MMs00174831

Type: Ionized
Formula: C₁₈H₃₀N₃O₄S+

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C18H29N3O4S/c1-4-15(3)19-26(23,24)17-8-6-16(7-9-17)25-14-18(22)21-12-10-20(5-2)11-13-21/h6-9,15,19H,4-5,10-14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0976 kcal/mol

Physical Properties
Molecular Weight: 384.521 g/mol	logS: -2.54556	SlogP: -0.1108	Reactive groups: 0

Topological Properties
Globularity: 0.0516238	Sterimol/B1: 2.41295	Sterimol/B2: 3.33819	Sterimol/B3: 5.78109
Sterimol/B4: 6.59638	Sterimol/L: 19.8859

Surface and Volume Properties
Accessible surface: 669.53	Positive charged surface: 475.843	Negative charged surface: 193.686	Volume: 376.75
Hydrophobic surface: 467.348	Hydrophilic surface: 202.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00174830
ASINEX-ZINC00810034