MMsINC Database Search


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MMsINC code: MMs03422287

Type: Ionized
Formula: C₇H₁₃NO₄PS₂-

SMILES:

S(P(=S)(OCC)C)CC(=O)NCC(=O)[O-]

InChI:

InChI=1/C7H14NO4PS2/c1-3-12-13(2,14)15-5-6(9)8-4-7(10)11/h3-5H2,1-2H3,(H,8,9)(H,10,11)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.09844 kcal/mol

Physical Properties
Molecular Weight: 270.29 g/mol	logS: -2.46997	SlogP: -0.4385	Reactive groups: 0

Topological Properties
Globularity: 0.0475346	Sterimol/B1: 2.69315	Sterimol/B2: 3.12899	Sterimol/B3: 4.17183
Sterimol/B4: 4.90749	Sterimol/L: 15.9725

Surface and Volume Properties
Accessible surface: 473.322	Positive charged surface: 245.735	Negative charged surface: 227.586	Volume: 227.25
Hydrophobic surface: 203.564	Hydrophilic surface: 269.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03422286
PUBCHEM-ZINC05862043