MMsINC Database Search


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MMsINC code: MMs02860061

Type: Ionized
Formula: C₈H₁₃N₂O₃S₂-

SMILES:

S(CC(NC(=O)C)C(=O)[O-])C(=S)N(C)C

InChI:

InChI=1/C8H14N2O3S2/c1-5(11)9-6(7(12)13)4-15-8(14)10(2)3/h6H,4H2,1-3H3,(H,9,11)(H,12,13)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.766 kcal/mol

Physical Properties
Molecular Weight: 249.335 g/mol	logS: -2.61308	SlogP: -1.1793	Reactive groups: 0

Topological Properties
Globularity: 0.15143	Sterimol/B1: 2.32376	Sterimol/B2: 3.82873	Sterimol/B3: 3.96136
Sterimol/B4: 7.71242	Sterimol/L: 11.0904

Surface and Volume Properties
Accessible surface: 439.92	Positive charged surface: 240.972	Negative charged surface: 198.948	Volume: 220.875
Hydrophobic surface: 225.804	Hydrophilic surface: 214.116

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

search links for this molecule:

Parent related molecule:

MMs02860060
PUBCHEM-ZINC02033573