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MMsINC code: MMs01468826

Type: Ionized
Formula: C₁₈H₂₂N₄O₄S

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C[NH+]2CCN(CC2)c2ccc(O)cc2)cc1

InChI:

InChI=1/C18H22N4O4S/c19-27(25,26)17-7-1-14(2-8-17)20-18(24)13-21-9-11-22(12-10-21)15-3-5-16(23)6-4-15/h1-8H,9-13H2,(H4,19,20,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.054 kcal/mol

Physical Properties
Molecular Weight: 390.464 g/mol	logS: -3.22011	SlogP: -0.2926	Reactive groups: 0

Topological Properties
Globularity: 0.0429909	Sterimol/B1: 2.84076	Sterimol/B2: 4.18532	Sterimol/B3: 4.43421
Sterimol/B4: 4.86252	Sterimol/L: 21.8362

Surface and Volume Properties
Accessible surface: 643.4	Positive charged surface: 385.563	Negative charged surface: 257.837	Volume: 352.25
Hydrophobic surface: 421.763	Hydrophilic surface: 221.637

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs01468825
ENAMINE-ZINC03486683