MMsINC Database Search


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MMsINC code: MMs02852088

Type: Ionized
Formula: C₇H₁₂NO₄S-

SMILES:

S(C(CC(=O)[O-])C)CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C7H13NO4S/c1-4(2-6(9)10)13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(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)=-20.4479 kcal/mol

Physical Properties
Molecular Weight: 206.242 g/mol	logS: -0.9711	SlogP: -3.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0896169	Sterimol/B1: 2.49025	Sterimol/B2: 2.80679	Sterimol/B3: 3.41785
Sterimol/B4: 6.57649	Sterimol/L: 10.669

Surface and Volume Properties
Accessible surface: 378.622	Positive charged surface: 216.603	Negative charged surface: 162.019	Volume: 177
Hydrophobic surface: 139.096	Hydrophilic surface: 239.526

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:

MMs02852087
PUBCHEM-ZINC02015807