MMsINC Database Search


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MMsINC code: MMs00056166

Type: Ionized
Formula: C₆H₁₀NO₄S-

SMILES:

S1(=O)(=O)CC(NCC(=O)[O-])CC1

InChI:

InChI=1/C6H11NO4S/c8-6(9)3-7-5-1-2-12(10,11)4-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.424 kcal/mol

Physical Properties
Molecular Weight: 192.215 g/mol	logS: -0.07555	SlogP: -2.487	Reactive groups: 0

Topological Properties
Globularity: 0.180224	Sterimol/B1: 2.53218	Sterimol/B2: 3.08991	Sterimol/B3: 3.57215
Sterimol/B4: 4.93898	Sterimol/L: 10.3488

Surface and Volume Properties
Accessible surface: 345.025	Positive charged surface: 181.259	Negative charged surface: 163.766	Volume: 155.875
Hydrophobic surface: 170.955	Hydrophilic surface: 174.07

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

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Parent related molecule:

MMs00056165
APOLLO-ZINC03865775