MMsINC Database Search


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MMsINC code: MMs03912078

Type: Ionized
Formula: C₁₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])C)c1cc(ccc1N)C

InChI:

InChI=1/C10H14N2O4S/c1-6-3-4-8(11)9(5-6)17(15,16)12-7(2)10(13)14/h3-5,7,12H,11H2,1-2H3,(H,13,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9139 kcal/mol

Physical Properties
Molecular Weight: 257.29 g/mol	logS: -2.00116	SlogP: -1.00608	Reactive groups: 0

Topological Properties
Globularity: 0.170903	Sterimol/B1: 2.1861	Sterimol/B2: 3.83718	Sterimol/B3: 4.15663
Sterimol/B4: 7.33795	Sterimol/L: 11.7977

Surface and Volume Properties
Accessible surface: 437.398	Positive charged surface: 225.867	Negative charged surface: 211.531	Volume: 220.375
Hydrophobic surface: 222.406	Hydrophilic surface: 214.992

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

MMs03912077
SIAL-ZINC00392076