MMsINC Database Search


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MMsINC code: MMs03235366

Type: Ionized
Formula: C₈H₁₄NO₃S₂-

SMILES:

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

InChI:

InChI=1/C8H15NO3S2/c1-8(2,14-3)7(12)9-5(4-13)6(10)11/h5,13H,4H2,1-3H3,(H,9,12)(H,10,11)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.841 kcal/mol

Physical Properties
Molecular Weight: 236.336 g/mol	logS: -2.65416	SlogP: -0.7075	Reactive groups: 1

Topological Properties
Globularity: 0.122743	Sterimol/B1: 2.54033	Sterimol/B2: 2.59798	Sterimol/B3: 3.95277
Sterimol/B4: 6.26809	Sterimol/L: 12.7477

Surface and Volume Properties
Accessible surface: 423.635	Positive charged surface: 200.757	Negative charged surface: 222.878	Volume: 211.25
Hydrophobic surface: 202.002	Hydrophilic surface: 221.633

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

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Parent related molecule:

MMs03235365
PUBCHEM-ZINC05298694