MMsINC Database Search


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MMsINC code: MMs02043679

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NC(NCCc1ccccc1)=N)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.55934 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -3.73179	SlogP: 1.74054	Reactive groups: 0

Topological Properties
Globularity: 0.0691362	Sterimol/B1: 2.36032	Sterimol/B2: 3.64909	Sterimol/B3: 3.94034
Sterimol/B4: 8.97248	Sterimol/L: 15.6229

Surface and Volume Properties
Accessible surface: 592.584	Positive charged surface: 356.44	Negative charged surface: 236.144	Volume: 308.75
Hydrophobic surface: 450.386	Hydrophilic surface: 142.198

Pharmacophoric Properties
Hydrogen bond donors: 3	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.