MMsINC Database Search


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MMsINC code: MMs02812374

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NC(C)(C)c1ccncc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H19N3O3S/c1-12(20)18-14-4-6-15(7-5-14)23(21,22)19-16(2,3)13-8-10-17-11-9-13/h4-11,19H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0409 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.59649	SlogP: 2.5651	Reactive groups: 0

Topological Properties
Globularity: 0.0896292	Sterimol/B1: 3.2277	Sterimol/B2: 3.41375	Sterimol/B3: 4.42277
Sterimol/B4: 6.45682	Sterimol/L: 16.7631

Surface and Volume Properties
Accessible surface: 544.646	Positive charged surface: 330.987	Negative charged surface: 213.659	Volume: 302.25
Hydrophobic surface: 385.901	Hydrophilic surface: 158.745

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.