MMsINC Database Search


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MMsINC code: MMs00422783

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCCCNC(=O)c1ccc(nc1)C)c1ccccc1

InChI:

InChI=1/C16H19N3O3S/c1-13-8-9-14(12-18-13)16(20)17-10-5-11-19-23(21,22)15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5064 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.42035	SlogP: 1.48842	Reactive groups: 0

Topological Properties
Globularity: 0.0378401	Sterimol/B1: 3.34397	Sterimol/B2: 4.11744	Sterimol/B3: 4.91951
Sterimol/B4: 4.94966	Sterimol/L: 18.9417

Surface and Volume Properties
Accessible surface: 608.629	Positive charged surface: 364.35	Negative charged surface: 244.279	Volume: 309
Hydrophobic surface: 468.119	Hydrophilic surface: 140.51

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.