MMsINC Database Search


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MMsINC code: MMs03516743

Type: Neutral
Formula: C₁₄H₁₆N₃O₂S+

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)C)c1[n+](cc[nH]1)C

InChI:

InChI=1/C14H15N3O2S/c1-10(18)11-4-3-5-12(8-11)16-13(19)9-20-14-15-6-7-17(14)2/h3-8H,9H2,1-2H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2259 kcal/mol

Physical Properties
Molecular Weight: 290.367 g/mol	logS: -3.79056	SlogP: 2.1318	Reactive groups: 0

Topological Properties
Globularity: 0.0181978	Sterimol/B1: 2.39895	Sterimol/B2: 2.52386	Sterimol/B3: 3.53003
Sterimol/B4: 6.64735	Sterimol/L: 16.8704

Surface and Volume Properties
Accessible surface: 541.518	Positive charged surface: 382.654	Negative charged surface: 158.864	Volume: 271.375
Hydrophobic surface: 332.357	Hydrophilic surface: 209.161

Pharmacophoric Properties
Hydrogen bond donors: 1	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.