MMsINC Database Search


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MMsINC code: MMs00624200

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(Cc1ccccc1)CC(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9723 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.05569	SlogP: 4.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0298065	Sterimol/B1: 2.5222	Sterimol/B2: 3.65991	Sterimol/B3: 3.69189
Sterimol/B4: 8.2569	Sterimol/L: 18.9843

Surface and Volume Properties
Accessible surface: 628.227	Positive charged surface: 389.506	Negative charged surface: 238.721	Volume: 320.25
Hydrophobic surface: 488.801	Hydrophilic surface: 139.426

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.