MMsINC Database Search


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MMsINC code: MMs00096899

Type: Ionized
Formula: C₁₈H₂₀N₃OS+

SMILES:

s1cccc1C(=O)N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3OS/c22-18(17-6-3-11-23-17)21-9-7-20(8-10-21)13-14-12-19-16-5-2-1-4-15(14)16/h1-6,11-12,19H,7-10,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2619 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -3.31183	SlogP: 2.0367	Reactive groups: 0

Topological Properties
Globularity: 0.102776	Sterimol/B1: 2.33296	Sterimol/B2: 2.5318	Sterimol/B3: 5.21783
Sterimol/B4: 7.315	Sterimol/L: 15.1044

Surface and Volume Properties
Accessible surface: 574.673	Positive charged surface: 349.231	Negative charged surface: 222.529	Volume: 319.125
Hydrophobic surface: 477.864	Hydrophilic surface: 96.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00096898
ASINEX-ZINC00239776