MMsINC Database Search


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MMsINC code: MMs02250669

Type: Ionized
Formula: C₄H₉N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C4H10N2O4S/c5-3(4(7)8)1-2-11(6,9)10/h3H,1-2,5H2,(H3,6,7,8,9,10)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.3672 kcal/mol

Physical Properties
Molecular Weight: 181.192 g/mol	logS: 0.06295	SlogP: -3.6504	Reactive groups: 0

Topological Properties
Globularity: 0.18781	Sterimol/B1: 2.50386	Sterimol/B2: 3.21538	Sterimol/B3: 3.56242
Sterimol/B4: 4.34697	Sterimol/L: 10.5611

Surface and Volume Properties
Accessible surface: 325.538	Positive charged surface: 160.635	Negative charged surface: 164.903	Volume: 137.875
Hydrophobic surface: 104.29	Hydrophilic surface: 221.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 5	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:

MMs02250668
NCID-ZINC01596720