MMsINC Database Search


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MMsINC code: MMs03806568

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C15H17N3O3S/c16-22(20,21)14-8-6-13(7-9-14)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9785 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -3.48417	SlogP: 1.69817	Reactive groups: 0

Topological Properties
Globularity: 0.0392348	Sterimol/B1: 2.89643	Sterimol/B2: 3.37955	Sterimol/B3: 4.05538
Sterimol/B4: 5.27885	Sterimol/L: 19.1589

Surface and Volume Properties
Accessible surface: 577.555	Positive charged surface: 326.184	Negative charged surface: 251.371	Volume: 289.25
Hydrophobic surface: 378.389	Hydrophilic surface: 199.166

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03806569
PUBCHEM-ZINC06579476