MMsINC Database Search


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MMsINC code: MMs00047403

Type: Ionized
Formula: C₇H₁₄NO₂S₂-

SMILES:

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

InChI:

InChI=1/C7H15NO2S2/c1-7(2,3)12-8-5(4-11)6(9)10/h5,8,11H,4H2,1-3H3,(H,9,10)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4775 kcal/mol

Physical Properties
Molecular Weight: 208.326 g/mol	logS: -2.50609	SlogP: 0.071	Reactive groups: 1

Topological Properties
Globularity: 0.173266	Sterimol/B1: 2.50312	Sterimol/B2: 2.84424	Sterimol/B3: 4.71478
Sterimol/B4: 5.76561	Sterimol/L: 11.0854

Surface and Volume Properties
Accessible surface: 401.115	Positive charged surface: 213.927	Negative charged surface: 187.188	Volume: 193.625
Hydrophobic surface: 195.066	Hydrophilic surface: 206.049

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:

MMs00047402
APOLLO-ZINC00163928