MMsINC Database Search


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MMsINC code: MMs00060490

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

s1cccc1CC(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5482 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.93195	SlogP: 3.10597	Reactive groups: 0

Topological Properties
Globularity: 0.0368093	Sterimol/B1: 3.10054	Sterimol/B2: 3.60038	Sterimol/B3: 3.76252
Sterimol/B4: 7.15727	Sterimol/L: 15.7244

Surface and Volume Properties
Accessible surface: 552.012	Positive charged surface: 320.321	Negative charged surface: 231.691	Volume: 271.625
Hydrophobic surface: 450.61	Hydrophilic surface: 101.402

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.