MMsINC Database Search


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MMsINC code: MMs03483594

Type: Neutral
Formula: C₂₁H₂₀N₃OS+

SMILES:

s1c(ccc1C(=O)NCCc1ccccc1)-c1[n+](c2c([nH]1)cccc2)C

InChI:

InChI=1/C21H19N3OS/c1-24-17-10-6-5-9-16(17)23-20(24)18-11-12-19(26-18)21(25)22-14-13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8611 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -6.11083	SlogP: 4.05257	Reactive groups: 0

Topological Properties
Globularity: 0.0282293	Sterimol/B1: 2.57505	Sterimol/B2: 2.63014	Sterimol/B3: 4.5728
Sterimol/B4: 6.81894	Sterimol/L: 21.6964

Surface and Volume Properties
Accessible surface: 647.138	Positive charged surface: 395.141	Negative charged surface: 251.997	Volume: 351
Hydrophobic surface: 537.207	Hydrophilic surface: 109.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.