MMsINC Database Search


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MMsINC code: MMs03209337

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)=43.4624 kcal/mol

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

Topological Properties
Globularity: 0.178872	Sterimol/B1: 2.55932	Sterimol/B2: 3.37922	Sterimol/B3: 4.16988
Sterimol/B4: 4.98393	Sterimol/L: 10.5213

Surface and Volume Properties
Accessible surface: 351.757	Positive charged surface: 178.665	Negative charged surface: 173.092	Volume: 167.5
Hydrophobic surface: 130.213	Hydrophilic surface: 221.544

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:

MMs03209336
PUBCHEM-ZINC05134383