MMsINC Database Search


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MMsINC code: MMs02248187

Type: Ionized
Formula: C₁₃H₁₈NO₄S₂-

SMILES:

S(CCC(NS(=O)(=O)Cc1ccccc1)C(=O)[O-])CC

InChI:

InChI=1/C13H19NO4S2/c1-2-19-9-8-12(13(15)16)14-20(17,18)10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3,(H,15,16)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4232 kcal/mol

Physical Properties
Molecular Weight: 316.422 g/mol	logS: -2.94405	SlogP: 0.6341	Reactive groups: 0

Topological Properties
Globularity: 0.0989897	Sterimol/B1: 2.55369	Sterimol/B2: 3.7933	Sterimol/B3: 3.88529
Sterimol/B4: 9.22992	Sterimol/L: 14.9265

Surface and Volume Properties
Accessible surface: 549.934	Positive charged surface: 292.727	Negative charged surface: 257.207	Volume: 285.125
Hydrophobic surface: 349.639	Hydrophilic surface: 200.295

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:

MMs02248186
NCID-ZINC01593783