MMsINC Database Search


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MMsINC code: MMs02387215

Type: Ionized
Formula: C₅H₈NO₅S-

SMILES:

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

InChI:

InChI=1/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.58666 kcal/mol

Physical Properties
Molecular Weight: 194.187 g/mol	logS: -0.03074	SlogP: -5.1546	Reactive groups: 0

Topological Properties
Globularity: 0.105756	Sterimol/B1: 2.81229	Sterimol/B2: 3.52888	Sterimol/B3: 3.83287
Sterimol/B4: 3.83935	Sterimol/L: 12.0314

Surface and Volume Properties
Accessible surface: 354.664	Positive charged surface: 180.364	Negative charged surface: 174.299	Volume: 148
Hydrophobic surface: 86.6319	Hydrophilic surface: 268.0321

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

MMs02387214
NCID-ZINC04429053