MMsINC Database Search


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MMsINC code: MMs01468825

Type: Neutral
Formula: C₁₈H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CN2CCN(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/h1-8,23H,9-13H2,(H,20,24)(H2,19,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.401 kcal/mol

Physical Properties
Molecular Weight: 390.464 g/mol	logS: -3.22011	SlogP: 0.8003	Reactive groups: 0

Topological Properties
Globularity: 0.0445896	Sterimol/B1: 2.93144	Sterimol/B2: 4.24867	Sterimol/B3: 4.63248
Sterimol/B4: 4.72077	Sterimol/L: 20.9034

Surface and Volume Properties
Accessible surface: 652.05	Positive charged surface: 417.24	Negative charged surface: 234.811	Volume: 348.5
Hydrophobic surface: 418.843	Hydrophilic surface: 233.207

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01468826
ENAMINE-ZINC03486683