MMsINC Database Search


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MMsINC code: MMs01612606

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC=C)CC(=O)NCc1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H23N3O4S/c1-3-13-23(15-20(25)21-14-17-7-5-4-6-8-17)28(26,27)19-11-9-18(10-12-19)22-16(2)24/h3-12H,1,13-15H2,2H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.231 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -3.94459	SlogP: 2.4045	Reactive groups: 0

Topological Properties
Globularity: 0.0911445	Sterimol/B1: 2.25211	Sterimol/B2: 2.87429	Sterimol/B3: 5.12356
Sterimol/B4: 12.187	Sterimol/L: 16.5178

Surface and Volume Properties
Accessible surface: 678.359	Positive charged surface: 400.679	Negative charged surface: 277.681	Volume: 376.875
Hydrophobic surface: 488.399	Hydrophilic surface: 189.96

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.