MMsINC Database Search


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MMsINC code: MMs00256636

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C15H15NO3S/c1-2-8-19-15(18)11-5-3-6-12(10-11)16-14(17)13-7-4-9-20-13/h3-7,9-10H,2,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7064 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -4.07225	SlogP: 3.5672	Reactive groups: 0

Topological Properties
Globularity: 0.0138093	Sterimol/B1: 2.7116	Sterimol/B2: 2.85922	Sterimol/B3: 2.87902
Sterimol/B4: 7.05555	Sterimol/L: 18.6431

Surface and Volume Properties
Accessible surface: 548.382	Positive charged surface: 303.139	Negative charged surface: 245.243	Volume: 269.25
Hydrophobic surface: 444.73	Hydrophilic surface: 103.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.