MMsINC Database Search


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MMsINC code: MMs03077271

Type: Ionized
Formula: C₈H₁₀NO₄S₂-

SMILES:

S1CCC(NC(=O)CSCC(=O)[O-])C1=O

InChI:

InChI=1/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.477 kcal/mol

Physical Properties
Molecular Weight: 248.303 g/mol	logS: -2.74108	SlogP: -1.3822	Reactive groups: 0

Topological Properties
Globularity: 0.0696244	Sterimol/B1: 2.72351	Sterimol/B2: 2.75777	Sterimol/B3: 3.7721
Sterimol/B4: 5.13101	Sterimol/L: 13.2507

Surface and Volume Properties
Accessible surface: 440.37	Positive charged surface: 214.434	Negative charged surface: 225.937	Volume: 202.25
Hydrophobic surface: 181.966	Hydrophilic surface: 258.404

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03077270
PUBCHEM-ZINC03824065