MMsINC Database Search


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MMsINC code: MMs00734075

Type: Neutral
Formula: C₂₀H₁₉NO₃S

SMILES:

S(C(C(=O)n1cc(c2c1cccc2)C(OC)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO3S/c1-13-8-10-15(11-9-13)25-14(2)19(22)21-12-17(20(23)24-3)16-6-4-5-7-18(16)21/h4-12,14H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3973 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -5.9547	SlogP: 4.55732	Reactive groups: 0

Topological Properties
Globularity: 0.0519451	Sterimol/B1: 3.52177	Sterimol/B2: 3.92485	Sterimol/B3: 5.74455
Sterimol/B4: 6.33565	Sterimol/L: 17.6607

Surface and Volume Properties
Accessible surface: 621.452	Positive charged surface: 356.681	Negative charged surface: 259.027	Volume: 337
Hydrophobic surface: 504.567	Hydrophilic surface: 116.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.