MMsINC Database Search


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MMsINC code: MMs03124089

Type: Ionized
Formula: C₁₃H₁₄N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1cnccc1NCCc1ccccc1

InChI:

InChI=1/C13H14N3O2S/c14-19(17,18)13-10-15-8-7-12(13)16-9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H2-,14,15,16,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2315 kcal/mol

Physical Properties
Molecular Weight: 276.34 g/mol	logS: -2.00357	SlogP: 1.70777	Reactive groups: 0

Topological Properties
Globularity: 0.0823783	Sterimol/B1: 3.59633	Sterimol/B2: 3.81189	Sterimol/B3: 4.80204
Sterimol/B4: 4.80698	Sterimol/L: 14.9722

Surface and Volume Properties
Accessible surface: 497.953	Positive charged surface: 284.566	Negative charged surface: 213.387	Volume: 250.75
Hydrophobic surface: 380.582	Hydrophilic surface: 117.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
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:

MMs03124088
PUBCHEM-ZINC04473015