MMsINC Database Search


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MMsINC code: MMs02002054

Type: Neutral
Formula: C₂₀H₁₈N₃O₂S+

SMILES:

s1cccc1-c1[nH]c2[n+](ccc(c2)C)c1NC(=O)COc1ccccc1

InChI:

InChI=1/C20H17N3O2S/c1-14-9-10-23-17(12-14)21-19(16-8-5-11-26-16)20(23)22-18(24)13-25-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.623 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -6.43262	SlogP: 3.80782	Reactive groups: 0

Topological Properties
Globularity: 0.0462122	Sterimol/B1: 2.42696	Sterimol/B2: 3.56583	Sterimol/B3: 3.65895
Sterimol/B4: 11.3566	Sterimol/L: 17.0076

Surface and Volume Properties
Accessible surface: 638.174	Positive charged surface: 370.646	Negative charged surface: 267.527	Volume: 343.875
Hydrophobic surface: 539.147	Hydrophilic surface: 99.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.