MMsINC Database Search


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MMsINC code: MMs01372410

Type: Ionized
Formula: C₁₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)(NNc1ccc(cc1)C(=O)[O-])CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6123 kcal/mol

Physical Properties
Molecular Weight: 257.29 g/mol	logS: -1.96162	SlogP: -0.2936	Reactive groups: 0

Topological Properties
Globularity: 0.028066	Sterimol/B1: 2.46271	Sterimol/B2: 3.42229	Sterimol/B3: 3.51516
Sterimol/B4: 4.57851	Sterimol/L: 16.5172

Surface and Volume Properties
Accessible surface: 468.645	Positive charged surface: 239.133	Negative charged surface: 229.512	Volume: 222
Hydrophobic surface: 262.64	Hydrophilic surface: 206.005

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

search links for this molecule:

Parent related molecule:

MMs01372409
ENAMINE-ZINC03324758