MMsINC Database Search


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MMsINC code: MMs01224220

Type: Neutral
Formula: C₁₇H₁₅NO₂S

SMILES:

S(C(C(=O)c1ccc(cc1)C)C)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H15NO2S/c1-11-7-9-13(10-8-11)16(19)12(2)21-17-18-14-5-3-4-6-15(14)20-17/h3-10,12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3882 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -6.53841	SlogP: 4.49972	Reactive groups: 0

Topological Properties
Globularity: 0.0303351	Sterimol/B1: 2.47591	Sterimol/B2: 2.5404	Sterimol/B3: 3.99123
Sterimol/B4: 6.33261	Sterimol/L: 17.5353

Surface and Volume Properties
Accessible surface: 542.639	Positive charged surface: 282.35	Negative charged surface: 260.289	Volume: 285.25
Hydrophobic surface: 421.268	Hydrophilic surface: 121.371

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.