MMsINC Database Search


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MMsINC code: MMs03945302

Type: Neutral
Formula: C₁₈H₁₄N₃OS+

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C18H13N3OS/c22-18(16-6-3-11-23-16)19-13-9-7-12(8-10-13)17-20-14-4-1-2-5-15(14)21-17/h1-11H,(H,19,22)(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5194 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -6.24251	SlogP: 3.9628	Reactive groups: 0

Topological Properties
Globularity: 0.00589823	Sterimol/B1: 2.45245	Sterimol/B2: 3.02975	Sterimol/B3: 3.83079
Sterimol/B4: 4.47417	Sterimol/L: 19.6459

Surface and Volume Properties
Accessible surface: 563.778	Positive charged surface: 290.762	Negative charged surface: 273.016	Volume: 295.25
Hydrophobic surface: 462.175	Hydrophilic surface: 101.603

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.