MMsINC Database Search


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MMsINC code: MMs02256015

Type: Ionized
Formula: C₅H₈NO₄S-

SMILES:

S(C(O)CC(=O)[O-])CC(=O)N

InChI:

InChI=1/C5H9NO4S/c6-3(7)2-11-5(10)1-4(8)9/h5,10H,1-2H2,(H2,6,7)(H,8,9)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4658 kcal/mol

Physical Properties
Molecular Weight: 178.188 g/mol	logS: -0.67738	SlogP: -2.3367	Reactive groups: 0

Topological Properties
Globularity: 0.0872027	Sterimol/B1: 2.36231	Sterimol/B2: 2.52647	Sterimol/B3: 3.33241
Sterimol/B4: 3.83029	Sterimol/L: 12.0602

Surface and Volume Properties
Accessible surface: 343.53	Positive charged surface: 184.255	Negative charged surface: 159.275	Volume: 143
Hydrophobic surface: 86.474	Hydrophilic surface: 257.056

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02256014
NCID-ZINC01603314