MMsINC Database Search


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MMsINC code: MMs02645867

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3279 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.45469	SlogP: 1.59332	Reactive groups: 0

Topological Properties
Globularity: 0.0950942	Sterimol/B1: 2.08338	Sterimol/B2: 3.00288	Sterimol/B3: 4.993
Sterimol/B4: 9.50045	Sterimol/L: 15.4738

Surface and Volume Properties
Accessible surface: 574.133	Positive charged surface: 383.316	Negative charged surface: 190.817	Volume: 306.625
Hydrophobic surface: 460.88	Hydrophilic surface: 113.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.