MMsINC Database Search


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MMsINC code: MMs02103739

Type: Neutral
Formula: C₁₉H₁₇NO₃S

SMILES:

s1c(ccc1C(=O)Nc1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17NO3S/c1-22-15-7-3-13(4-8-15)17-11-12-18(24-17)19(21)20-14-5-9-16(23-2)10-6-14/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0669 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -5.65748	SlogP: 4.6846	Reactive groups: 0

Topological Properties
Globularity: 0.00734986	Sterimol/B1: 2.79034	Sterimol/B2: 2.81096	Sterimol/B3: 3.75365
Sterimol/B4: 5.26905	Sterimol/L: 22.0616

Surface and Volume Properties
Accessible surface: 613.481	Positive charged surface: 369.869	Negative charged surface: 243.612	Volume: 318.5
Hydrophobic surface: 549.965	Hydrophilic surface: 63.516

Pharmacophoric Properties
Hydrogen bond donors: 1	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.