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MMsINC code: MMs03878127

Type: Ionized
Formula: C₈H₁₂NO₃S-

SMILES:

SC(C(=O)N1CCCC1C(=O)[O-])C

InChI:

InChI=1/C8H13NO3S/c1-5(13)7(10)9-4-2-3-6(9)8(11)12/h5-6,13H,2-4H2,1H3,(H,11,12)/p-1/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.119 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -1.78146	SlogP: -0.9544	Reactive groups: 1

Topological Properties
Globularity: 0.119717	Sterimol/B1: 2.89743	Sterimol/B2: 3.77155	Sterimol/B3: 4.01818
Sterimol/B4: 4.45394	Sterimol/L: 10.6738

Surface and Volume Properties
Accessible surface: 388.61	Positive charged surface: 219.646	Negative charged surface: 168.964	Volume: 181.625
Hydrophobic surface: 220.765	Hydrophilic surface: 167.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03878126
PUBCHEM-ZINC06858544