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MMsINC code: MMs00559108

Type: Ionized
Formula: C₁₈H₂₈N₃O₄S+

SMILES:

S(=O)(=O)(N1CCC([NH+]2CCCCC2)(CC1)C(=O)N)c1ccc(OC)cc1

InChI:

InChI=1/C18H27N3O4S/c1-25-15-5-7-16(8-6-15)26(23,24)21-13-9-18(10-14-21,17(19)22)20-11-3-2-4-12-20/h5-8H,2-4,9-14H2,1H3,(H2,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2428 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -2.80741	SlogP: -0.2274	Reactive groups: 0

Topological Properties
Globularity: 0.0963594	Sterimol/B1: 2.88739	Sterimol/B2: 3.62828	Sterimol/B3: 4.22855
Sterimol/B4: 7.20402	Sterimol/L: 17.9854

Surface and Volume Properties
Accessible surface: 611.526	Positive charged surface: 436.978	Negative charged surface: 174.548	Volume: 363
Hydrophobic surface: 451.867	Hydrophilic surface: 159.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00559107
CHEMBLOCK-ZINC04580578