MMsINC Database Search


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MMsINC code: MMs01972308

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H18N2O4S/c1-15(2)17(9-18)12(8-22-15)13(19)16-11-7-5-4-6-10(11)14(20)21-3/h4-7,9,12H,8H2,1-3H3,(H,16,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0414 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.78266	SlogP: 1.7216	Reactive groups: 0

Topological Properties
Globularity: 0.0603142	Sterimol/B1: 2.3366	Sterimol/B2: 4.48974	Sterimol/B3: 5.2391
Sterimol/B4: 5.44493	Sterimol/L: 14.5172

Surface and Volume Properties
Accessible surface: 534.327	Positive charged surface: 355.317	Negative charged surface: 179.01	Volume: 292.5
Hydrophobic surface: 377.783	Hydrophilic surface: 156.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.