MMsINC Database Search


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MMsINC code: MMs01377304

Type: Ionized
Formula: C₇H₁₄NO₄S₂-

SMILES:

S(CCC(NS(=O)(=O)CC)C(=O)[O-])C

InChI:

InChI=1/C7H15NO4S2/c1-3-14(11,12)8-6(7(9)10)4-5-13-2/h6,8H,3-5H2,1-2H3,(H,9,10)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.47998 kcal/mol

Physical Properties
Molecular Weight: 240.324 g/mol	logS: -1.17615	SlogP: -1.2027	Reactive groups: 0

Topological Properties
Globularity: 0.0835492	Sterimol/B1: 2.27063	Sterimol/B2: 2.453	Sterimol/B3: 4.21337
Sterimol/B4: 6.46972	Sterimol/L: 13.5334

Surface and Volume Properties
Accessible surface: 431.49	Positive charged surface: 215.382	Negative charged surface: 216.108	Volume: 203.75
Hydrophobic surface: 223.441	Hydrophilic surface: 208.049

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:

MMs01377303
ENAMINE-ZINC03331958