MMsINC Database Search


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MMsINC code: MMs02710136

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1)c1ccccc1)N(C)C

InChI:

InChI=1/C16H19N3O3S/c1-18(2)23(21,22)19(15-11-7-4-8-12-15)13-16(20)17-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.963 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -3.06774	SlogP: 1.9381	Reactive groups: 0

Topological Properties
Globularity: 0.0976817	Sterimol/B1: 3.34853	Sterimol/B2: 3.9706	Sterimol/B3: 4.56625
Sterimol/B4: 7.72106	Sterimol/L: 15.2319

Surface and Volume Properties
Accessible surface: 564.781	Positive charged surface: 363.4	Negative charged surface: 201.38	Volume: 309
Hydrophobic surface: 486.94	Hydrophilic surface: 77.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.