MMsINC Database Search


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MMsINC code: MMs01260423

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

s1ccc(C(=O)N)c1NC(=O)Cc1ccccc1OC

InChI:

InChI=1/C14H14N2O3S/c1-19-11-5-3-2-4-9(11)8-12(17)16-14-10(13(15)18)6-7-20-14/h2-7H,8H2,1H3,(H2,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4056 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -3.68385	SlogP: 2.03677	Reactive groups: 0

Topological Properties
Globularity: 0.12098	Sterimol/B1: 2.36151	Sterimol/B2: 3.33	Sterimol/B3: 5.44677
Sterimol/B4: 7.20065	Sterimol/L: 14.8206

Surface and Volume Properties
Accessible surface: 519.54	Positive charged surface: 317.272	Negative charged surface: 202.268	Volume: 262.5
Hydrophobic surface: 390.82	Hydrophilic surface: 128.72

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.