MMsINC Database Search


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MMsINC code: MMs00783316

Type: Neutral
Formula: C₂₃H₁₉N₃O₃S

SMILES:

s1c(C)c(-c2ccccc2)c(C(=O)NCc2cccnc2)c1NC(=O)c1occc1

InChI:

InChI=1/C23H19N3O3S/c1-15-19(17-8-3-2-4-9-17)20(22(28)25-14-16-7-5-11-24-13-16)23(30-15)26-21(27)18-10-6-12-29-18/h2-13H,14H2,1H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8436 kcal/mol

Physical Properties
Molecular Weight: 417.489 g/mol	logS: -6.46711	SlogP: 5.16022	Reactive groups: 0

Topological Properties
Globularity: 0.0879238	Sterimol/B1: 2.43586	Sterimol/B2: 2.48911	Sterimol/B3: 5.51175
Sterimol/B4: 12.2311	Sterimol/L: 17.283

Surface and Volume Properties
Accessible surface: 678.957	Positive charged surface: 379.558	Negative charged surface: 299.399	Volume: 387.75
Hydrophobic surface: 579.673	Hydrophilic surface: 99.284

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.