MMsINC Database Search


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MMsINC code: MMs01649959

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCCC(=O)NCCc1ncccc1)c1ccccc1

InChI:

InChI=1/C16H19N3O3S/c20-16(18-12-9-14-6-4-5-11-17-14)10-13-19-23(21,22)15-7-2-1-3-8-15/h1-8,11,19H,9-10,12-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1464 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.0015	SlogP: 1.10887	Reactive groups: 0

Topological Properties
Globularity: 0.0343121	Sterimol/B1: 2.45826	Sterimol/B2: 3.08249	Sterimol/B3: 4.35645
Sterimol/B4: 6.83984	Sterimol/L: 18.4597

Surface and Volume Properties
Accessible surface: 605.716	Positive charged surface: 368.853	Negative charged surface: 236.864	Volume: 308.75
Hydrophobic surface: 467.474	Hydrophilic surface: 138.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.