MMsINC Database Search


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MMsINC code: MMs00425012

Type: Ionized
Formula: C₄H₈NO₄S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])C)C

InChI:

InChI=1/C4H9NO4S/c1-3(4(6)7)5-10(2,8)9/h3,5H,1-2H3,(H,6,7)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.41636 kcal/mol

Physical Properties
Molecular Weight: 166.177 g/mol	logS: 0.0175	SlogP: -2.326	Reactive groups: 0

Topological Properties
Globularity: 0.194824	Sterimol/B1: 2.80855	Sterimol/B2: 3.01322	Sterimol/B3: 3.13136
Sterimol/B4: 4.71322	Sterimol/L: 9.28389

Surface and Volume Properties
Accessible surface: 313.031	Positive charged surface: 138.234	Negative charged surface: 174.797	Volume: 130.25
Hydrophobic surface: 131.809	Hydrophilic surface: 181.222

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:

MMs00425011
ASINEX-ZINC04992801