MMsINC Database Search


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MMsINC code: MMs01898385

Type: Neutral
Formula: C₁₃H₁₅N₂O₃S+

SMILES:

S(O)(=O)(=O)CCC[n+]1ccc(cc1)-c1ccncc1

InChI:

InChI=1/C13H14N2O3S/c16-19(17,18)11-1-8-15-9-4-13(5-10-15)12-2-6-14-7-3-12/h2-7,9-10H,1,8,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1386 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -1.38692	SlogP: 1.0147	Reactive groups: 0

Topological Properties
Globularity: 0.0520286	Sterimol/B1: 2.43295	Sterimol/B2: 3.39397	Sterimol/B3: 3.60354
Sterimol/B4: 4.83239	Sterimol/L: 16.7739

Surface and Volume Properties
Accessible surface: 501.739	Positive charged surface: 314.079	Negative charged surface: 176.588	Volume: 249.125
Hydrophobic surface: 328.797	Hydrophilic surface: 172.942

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs01898386
IBS-ZINC04817175