MMsINC Database Search


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MMsINC code: MMs01392622

Type: Ionized
Formula: C₁₂H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C12H16N2O5S/c1-8(2)14-20(18,19)10-5-3-9(4-6-10)12(17)13-7-11(15)16/h3-6,8,14H,7H2,1-2H3,(H,13,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8892 kcal/mol

Physical Properties
Molecular Weight: 299.327 g/mol	logS: -2.2797	SlogP: -1.147	Reactive groups: 0

Topological Properties
Globularity: 0.0957423	Sterimol/B1: 2.80977	Sterimol/B2: 3.98111	Sterimol/B3: 4.04692
Sterimol/B4: 5.97904	Sterimol/L: 16.0967

Surface and Volume Properties
Accessible surface: 514.785	Positive charged surface: 272.681	Negative charged surface: 242.104	Volume: 260.25
Hydrophobic surface: 258.194	Hydrophilic surface: 256.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01392621
ENAMINE-ZINC03355870