MMsINC Database Search


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MMsINC code: MMs01584524

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

s1cccc1C(=O)CCC(OCc1ccc(cc1)C#N)=O

InChI:

InChI=1/C16H13NO3S/c17-10-12-3-5-13(6-4-12)11-20-16(19)8-7-14(18)15-2-1-9-21-15/h1-6,9H,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0509 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -3.7873	SlogP: 3.59248	Reactive groups: 1

Topological Properties
Globularity: 0.0361087	Sterimol/B1: 3.23647	Sterimol/B2: 3.62853	Sterimol/B3: 3.63172
Sterimol/B4: 4.01297	Sterimol/L: 20.0949

Surface and Volume Properties
Accessible surface: 563.872	Positive charged surface: 285.671	Negative charged surface: 278.202	Volume: 277.75
Hydrophobic surface: 407.084	Hydrophilic surface: 156.788

Pharmacophoric Properties
Hydrogen bond donors: 0	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.