MMsINC Database Search


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MMsINC code: MMs03751805

Type: Neutral
Formula: C₁₄H₁₅NO₃S

SMILES:

S1\C(=C/c2ccccc2OCC)\C(=O)N(CC)C1=O

InChI:

InChI=1/C14H15NO3S/c1-3-15-13(16)12(19-14(15)17)9-10-7-5-6-8-11(10)18-4-2/h5-9H,3-4H2,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7011 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.68947	SlogP: 3.1415	Reactive groups: 0

Topological Properties
Globularity: 0.0573879	Sterimol/B1: 3.1245	Sterimol/B2: 3.74223	Sterimol/B3: 4.67331
Sterimol/B4: 5.4147	Sterimol/L: 14.5755

Surface and Volume Properties
Accessible surface: 504.903	Positive charged surface: 302.504	Negative charged surface: 202.398	Volume: 257.5
Hydrophobic surface: 350.251	Hydrophilic surface: 154.652

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.