MMsINC Database Search


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MMsINC code: MMs00498964

Type: Neutral
Formula: C₁₂H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NC)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H18N2O5S/c1-13-12(15)8-14(2)20(16,17)9-5-6-10(18-3)11(7-9)19-4/h5-7H,8H2,1-4H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5481 kcal/mol

Physical Properties
Molecular Weight: 302.351 g/mol	logS: -1.57177	SlogP: 0.0703	Reactive groups: 0

Topological Properties
Globularity: 0.231721	Sterimol/B1: 2.48501	Sterimol/B2: 2.80858	Sterimol/B3: 6.16186
Sterimol/B4: 7.67792	Sterimol/L: 12.6531

Surface and Volume Properties
Accessible surface: 499.623	Positive charged surface: 389.716	Negative charged surface: 109.907	Volume: 270
Hydrophobic surface: 384.565	Hydrophilic surface: 115.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.