MMsINC Database Search


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MMsINC code: MMs03209333

Type: Ionized
Formula: C₇H₁₀NO₄S-

SMILES:

S1CC([NH2+]C(CC1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C7H11NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.059 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: -1.18816	SlogP: -4.0763	Reactive groups: 0

Topological Properties
Globularity: 0.184214	Sterimol/B1: 3.23562	Sterimol/B2: 3.37569	Sterimol/B3: 3.62949
Sterimol/B4: 5.31	Sterimol/L: 10.6449

Surface and Volume Properties
Accessible surface: 353.14	Positive charged surface: 183.169	Negative charged surface: 169.971	Volume: 168.375
Hydrophobic surface: 134.78	Hydrophilic surface: 218.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs03209332
PUBCHEM-ZINC05134380