MMsINC Database Search


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MMsINC code: MMs03039084

Type: Ionized
Formula: C₁₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(N)C(=O)[O-]

InChI:

InChI=1/C10H14N2O4S/c1-12(2)17(15,16)8-5-3-7(4-6-8)9(11)10(13)14/h3-6,9H,11H2,1-2H3,(H,13,14)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3383 kcal/mol

Physical Properties
Molecular Weight: 257.29 g/mol	logS: -1.21965	SlogP: -1.2179	Reactive groups: 0

Topological Properties
Globularity: 0.147112	Sterimol/B1: 2.29084	Sterimol/B2: 3.72923	Sterimol/B3: 4.76804
Sterimol/B4: 5.41313	Sterimol/L: 12.1445

Surface and Volume Properties
Accessible surface: 440.373	Positive charged surface: 254.588	Negative charged surface: 185.784	Volume: 224.125
Hydrophobic surface: 240.181	Hydrophilic surface: 200.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03039083
PUBCHEM-ZINC03676948