MMsINC Database Search


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MMsINC code: MMs01328763

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

s1cccc1CNC(=O)COC(=O)c1cc(ccc1)C

InChI:

InChI=1/C15H15NO3S/c1-11-4-2-5-12(8-11)15(18)19-10-14(17)16-9-13-6-3-7-20-13/h2-8H,9-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1315 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.98767	SlogP: 2.79612	Reactive groups: 0

Topological Properties
Globularity: 0.0184114	Sterimol/B1: 2.45137	Sterimol/B2: 3.30851	Sterimol/B3: 3.89959
Sterimol/B4: 5.62161	Sterimol/L: 19.0073

Surface and Volume Properties
Accessible surface: 555.783	Positive charged surface: 301.466	Negative charged surface: 254.316	Volume: 274.125
Hydrophobic surface: 460.517	Hydrophilic surface: 95.266

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.