MMsINC Database Search


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MMsINC code: MMs01280203

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1onc(c1)C(C)(C)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H20N2O5S/c1-5-22-15(19)11-6-8-12(9-7-11)24(20,21)18-14-10-13(17-23-14)16(2,3)4/h6-10,18H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9287 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -3.63197	SlogP: 2.9496	Reactive groups: 0

Topological Properties
Globularity: 0.0569638	Sterimol/B1: 2.11326	Sterimol/B2: 3.5964	Sterimol/B3: 4.12457
Sterimol/B4: 9.40989	Sterimol/L: 16.3681

Surface and Volume Properties
Accessible surface: 604.738	Positive charged surface: 362.944	Negative charged surface: 241.794	Volume: 316
Hydrophobic surface: 383.921	Hydrophilic surface: 220.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.