MMsINC Database Search


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MMsINC code: MMs01611349

Type: Ionized
Formula: C₁₁H₁₅N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc(C(=O)NC(C)C)c(OC)cc1

InChI:

InChI=1/C11H16N2O4S/c1-7(2)13-11(14)9-6-8(18(12,15)16)4-5-10(9)17-3/h4-7H,1-3H3,(H3,12,13,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9919 kcal/mol

Physical Properties
Molecular Weight: 271.317 g/mol	logS: -2.48681	SlogP: 0.805	Reactive groups: 0

Topological Properties
Globularity: 0.103746	Sterimol/B1: 2.44367	Sterimol/B2: 4.49105	Sterimol/B3: 4.77869
Sterimol/B4: 6.98669	Sterimol/L: 12.2308

Surface and Volume Properties
Accessible surface: 487.319	Positive charged surface: 288.831	Negative charged surface: 198.488	Volume: 240.375
Hydrophobic surface: 305.664	Hydrophilic surface: 181.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs01611348
ENAMINE-ZINC05423627