MMsINC Database Search


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MMsINC code: MMs01262426

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S1CC(=O)N(C1)CC(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C15H18N2O4S/c1-10-3-4-12(5-11(10)2)16-13(18)7-21-15(20)6-17-9-22-8-14(17)19/h3-5H,6-9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4525 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.85578	SlogP: 1.31804	Reactive groups: 1

Topological Properties
Globularity: 0.0243581	Sterimol/B1: 2.91559	Sterimol/B2: 3.36501	Sterimol/B3: 3.81065
Sterimol/B4: 5.26215	Sterimol/L: 18.6615

Surface and Volume Properties
Accessible surface: 588.615	Positive charged surface: 368.645	Negative charged surface: 219.969	Volume: 295.25
Hydrophobic surface: 403.331	Hydrophilic surface: 185.284

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.