MMsINC Database Search


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MMsINC code: MMs03495222

Type: Ionized
Formula: C₆H₁₀NO₃S-

SMILES:

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

InChI:

InChI=1/C6H11NO3S/c1-4(11-2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0693 kcal/mol

Physical Properties
Molecular Weight: 176.216 g/mol	logS: -1.33849	SlogP: -1.396	Reactive groups: 0

Topological Properties
Globularity: 0.0633156	Sterimol/B1: 2.21856	Sterimol/B2: 2.30327	Sterimol/B3: 3.6113
Sterimol/B4: 5.45397	Sterimol/L: 11.9586

Surface and Volume Properties
Accessible surface: 368.61	Positive charged surface: 195.484	Negative charged surface: 173.126	Volume: 157
Hydrophobic surface: 179.626	Hydrophilic surface: 188.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03495221
PUBCHEM-ZINC06020094