MMsINC Database Search


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MMsINC code: MMs03080716

Type: Ionized
Formula: C₇H₁₂NO₃S₂-

SMILES:

SC(C(=O)NC(C(=O)[O-])CS)(C)C

InChI:

InChI=1/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0345 kcal/mol

Physical Properties
Molecular Weight: 222.309 g/mol	logS: -2.65074	SlogP: -1.1407	Reactive groups: 1

Topological Properties
Globularity: 0.175193	Sterimol/B1: 1.97748	Sterimol/B2: 4.29511	Sterimol/B3: 4.47091
Sterimol/B4: 4.59985	Sterimol/L: 11.0433

Surface and Volume Properties
Accessible surface: 398.895	Positive charged surface: 183.391	Negative charged surface: 215.504	Volume: 192.875
Hydrophobic surface: 160.919	Hydrophilic surface: 237.976

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

search links for this molecule:

Parent related molecule:

MMs03080715
PUBCHEM-ZINC03871785