MMsINC Database Search


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MMsINC code: MMs02387214

Type: Neutral
Formula: C₅H₉NO₅S

SMILES:

S(=O)(CC(N)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)/t3-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2674 kcal/mol

Physical Properties
Molecular Weight: 195.195 g/mol	logS: 0.46577	SlogP: -1.7684	Reactive groups: 0

Topological Properties
Globularity: 0.0785466	Sterimol/B1: 2.69965	Sterimol/B2: 2.92935	Sterimol/B3: 3.75751
Sterimol/B4: 4.0772	Sterimol/L: 12.3705

Surface and Volume Properties
Accessible surface: 368.752	Positive charged surface: 233.777	Negative charged surface: 134.974	Volume: 152.75
Hydrophobic surface: 96.456	Hydrophilic surface: 272.296

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02387215
NCID-ZINC04429053