MMsINC Database Search


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MMsINC code: MMs02602280

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(Cc1ccc(cc1)C(OC)=O)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H19NO3S/c1-13-4-3-5-16(10-13)19-17(20)12-23-11-14-6-8-15(9-7-14)18(21)22-2/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7179 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.2024	SlogP: 3.91992	Reactive groups: 0

Topological Properties
Globularity: 0.0286327	Sterimol/B1: 2.90252	Sterimol/B2: 3.93335	Sterimol/B3: 4.46287
Sterimol/B4: 4.98481	Sterimol/L: 21.3542

Surface and Volume Properties
Accessible surface: 625.626	Positive charged surface: 400.492	Negative charged surface: 225.134	Volume: 320.625
Hydrophobic surface: 507.566	Hydrophilic surface: 118.06

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.