MMsINC Database Search


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MMsINC code: MMs00343381

Type: Ionized
Formula: C₁₆H₁₈N₃OS+

SMILES:

s1cccc1C(=O)NCC[NH2+]Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N3OS/c20-16(15-6-3-9-21-15)18-8-7-17-10-12-11-19-14-5-2-1-4-13(12)14/h1-6,9,11,17,19H,7-8,10H2,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6783 kcal/mol

Physical Properties
Molecular Weight: 300.406 g/mol	logS: -3.13803	SlogP: 1.9892	Reactive groups: 0

Topological Properties
Globularity: 0.0452641	Sterimol/B1: 2.54759	Sterimol/B2: 3.19124	Sterimol/B3: 4.19297
Sterimol/B4: 6.84948	Sterimol/L: 18.8308

Surface and Volume Properties
Accessible surface: 574.076	Positive charged surface: 331.036	Negative charged surface: 237.951	Volume: 293.375
Hydrophobic surface: 450.15	Hydrophilic surface: 123.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00343380
ASINEX-ZINC04498151