MMsINC Database Search


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MMsINC code: MMs00016226

Type: Ionized
Formula: C₇H₁₁N₂O₄S-

SMILES:

S(N=O)C(C(NC(=O)C)C(=O)[O-])(C)C

InChI:

InChI=1/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.621 kcal/mol

Physical Properties
Molecular Weight: 219.241 g/mol	logS: -2.2124	SlogP: -0.5658	Reactive groups: 0

Topological Properties
Globularity: 0.203912	Sterimol/B1: 3.21475	Sterimol/B2: 3.3131	Sterimol/B3: 3.51875
Sterimol/B4: 5.08392	Sterimol/L: 12.3779

Surface and Volume Properties
Accessible surface: 388.765	Positive charged surface: 168.856	Negative charged surface: 219.909	Volume: 185.625
Hydrophobic surface: 251.206	Hydrophilic surface: 137.559

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:

MMs00016225
ACROSORGANICS-ZINC03874972