MMsINC Database Search


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MMsINC code: MMs03192293

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)N(C)C)c1[nH]c2cc(ccc2n1)C(=O)c1ccccc1

InChI:

InChI=1/C18H17N3O2S/c1-21(2)16(22)11-24-18-19-14-9-8-13(10-15(14)20-18)17(23)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6957 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.56711	SlogP: 2.9742	Reactive groups: 0

Topological Properties
Globularity: 0.0144783	Sterimol/B1: 2.88838	Sterimol/B2: 3.04666	Sterimol/B3: 3.36607
Sterimol/B4: 5.72555	Sterimol/L: 19.8073

Surface and Volume Properties
Accessible surface: 601.666	Positive charged surface: 377.863	Negative charged surface: 223.803	Volume: 317.375
Hydrophobic surface: 446.895	Hydrophilic surface: 154.771

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.