MMsINC Database Search


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MMsINC code: MMs01690670

Type: Neutral
Formula: C₂₃H₁₉N₃O₃S

SMILES:

S(CC(=O)NCc1occc1)c1ccccc1C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C23H19N3O3S/c27-21(25-14-17-8-5-13-29-17)15-30-20-11-2-1-9-18(20)23(28)26-19-10-3-6-16-7-4-12-24-22(16)19/h1-13H,14-15H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.546 kcal/mol

Physical Properties
Molecular Weight: 417.489 g/mol	logS: -6.65685	SlogP: 4.755	Reactive groups: 0

Topological Properties
Globularity: 0.0201013	Sterimol/B1: 2.44554	Sterimol/B2: 2.73068	Sterimol/B3: 4.07455
Sterimol/B4: 9.51545	Sterimol/L: 22.1101

Surface and Volume Properties
Accessible surface: 714.014	Positive charged surface: 401.857	Negative charged surface: 306.38	Volume: 388
Hydrophobic surface: 584.324	Hydrophilic surface: 129.69

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.