MMsINC Database Search


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MMsINC code: MMs02031940

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CCCC)C1=O

InChI:

InChI=1/C15H17NO3S/c1-3-4-9-16-14(17)13(20-15(16)18)10-11-5-7-12(19-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4833 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -4.07925	SlogP: 3.5316	Reactive groups: 0

Topological Properties
Globularity: 0.0491256	Sterimol/B1: 2.45712	Sterimol/B2: 2.88024	Sterimol/B3: 3.7454
Sterimol/B4: 8.34529	Sterimol/L: 13.5421

Surface and Volume Properties
Accessible surface: 531.748	Positive charged surface: 335.882	Negative charged surface: 195.866	Volume: 274.125
Hydrophobic surface: 391.981	Hydrophilic surface: 139.767

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.