MMsINC Database Search


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MMsINC code: MMs01641814

Type: Ionized
Formula: C₁₈H₂₂N₄O₄S

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)C[NH+]2CCN(CC2)c2ccc(O)cc2)ccc1

InChI:

InChI=1/C18H22N4O4S/c19-27(25,26)17-3-1-2-14(12-17)20-18(24)13-21-8-10-22(11-9-21)15-4-6-16(23)7-5-15/h1-7,12H,8-11,13H2,(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)=105.925 kcal/mol

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

Topological Properties
Globularity: 0.0592045	Sterimol/B1: 2.8583	Sterimol/B2: 3.52046	Sterimol/B3: 4.74687
Sterimol/B4: 6.88806	Sterimol/L: 20.3126

Surface and Volume Properties
Accessible surface: 645.153	Positive charged surface: 384.02	Negative charged surface: 261.133	Volume: 355.375
Hydrophobic surface: 424.844	Hydrophilic surface: 220.309

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

search links for this molecule:

Parent related molecule:

MMs01641813
ENAMINE-ZINC05828832