MMsINC Database Search


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MMsINC code: MMs02560132

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(C(C)C)CC(=O)NC=1N(Cc2ccccc2)C(=O)NC(=O)C=1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.055 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -4.24859	SlogP: 2.104	Reactive groups: 0

Topological Properties
Globularity: 0.0826785	Sterimol/B1: 2.53271	Sterimol/B2: 4.54504	Sterimol/B3: 4.97569
Sterimol/B4: 6.72043	Sterimol/L: 15.9034

Surface and Volume Properties
Accessible surface: 574.119	Positive charged surface: 333.497	Negative charged surface: 240.622	Volume: 310.75
Hydrophobic surface: 348.857	Hydrophilic surface: 225.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.