MMsINC Database Search


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MMsINC code: MMs02477533

Type: Ionized
Formula: C₆H₈NO₂S-

SMILES:

[S-]CC([NH2+]CC#C)C(=O)[O-]

InChI:

InChI=1/C6H9NO2S/c1-2-3-7-5(4-10)6(8)9/h1,5,7,10H,3-4H2,(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)=-1.38482 kcal/mol

Physical Properties
Molecular Weight: 158.201 g/mol	logS: -1.63029	SlogP: -3.15159	Reactive groups: 0

Topological Properties
Globularity: 0.148017	Sterimol/B1: 2.75035	Sterimol/B2: 3.57739	Sterimol/B3: 3.88933
Sterimol/B4: 4.82034	Sterimol/L: 10.6798

Surface and Volume Properties
Accessible surface: 342.282	Positive charged surface: 132.267	Negative charged surface: 210.015	Volume: 146.5
Hydrophobic surface: 166.11	Hydrophilic surface: 176.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs02477532
NCID-ZINC05579271