MMsINC Database Search


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MMsINC code: MMs03591521

Type: Neutral
Formula: C₁₄H₁₆N₃OS+

SMILES:

S1\C(=C\c2ncccc2)\C(=O)NC1=[N+]1CCCCC1

InChI:

InChI=1/C14H15N3OS/c18-13-12(10-11-6-2-3-7-15-11)19-14(16-13)17-8-4-1-5-9-17/h2-3,6-7,10H,1,4-5,8-9H2/p+1/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9553 kcal/mol

Physical Properties
Molecular Weight: 274.368 g/mol	logS: -2.70398	SlogP: 1.8379	Reactive groups: 0

Topological Properties
Globularity: 0.027648	Sterimol/B1: 3.00283	Sterimol/B2: 3.32051	Sterimol/B3: 3.67086
Sterimol/B4: 4.40426	Sterimol/L: 15.9825

Surface and Volume Properties
Accessible surface: 492.496	Positive charged surface: 343.642	Negative charged surface: 148.854	Volume: 257.625
Hydrophobic surface: 380.041	Hydrophilic surface: 112.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.