MMsINC Database Search


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MMsINC code: MMs02002430

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1)c1nccn1-c1ccc(OCC)cc1

InChI:

InChI=1/C19H19N3O2S/c1-2-24-17-10-8-16(9-11-17)22-13-12-20-19(22)25-14-18(23)21-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.489 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.70413	SlogP: 4.0018	Reactive groups: 0

Topological Properties
Globularity: 0.0256086	Sterimol/B1: 2.35775	Sterimol/B2: 3.08121	Sterimol/B3: 3.35431
Sterimol/B4: 10.7014	Sterimol/L: 18.8293

Surface and Volume Properties
Accessible surface: 643.519	Positive charged surface: 408.477	Negative charged surface: 235.043	Volume: 338.75
Hydrophobic surface: 512.575	Hydrophilic surface: 130.944

Pharmacophoric Properties
Hydrogen bond donors: 1	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.