MMsINC Database Search


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MMsINC code: MMs00259406

Type: Ionized
Formula: C₁₂H₁₅NO₃S₂

SMILES:

s1c2c([n+](CCC(S(=O)(=O)[O-])C)c1C)cccc2

InChI:

InChI=1/C12H15NO3S2/c1-9(18(14,15)16)7-8-13-10(2)17-12-6-4-3-5-11(12)13/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5994 kcal/mol

Physical Properties
Molecular Weight: 285.388 g/mol	logS: -2.55295	SlogP: 2.08742	Reactive groups: 0

Topological Properties
Globularity: 0.121788	Sterimol/B1: 2.39091	Sterimol/B2: 3.90637	Sterimol/B3: 3.99206
Sterimol/B4: 8.09211	Sterimol/L: 12.9778

Surface and Volume Properties
Accessible surface: 468.474	Positive charged surface: 232.528	Negative charged surface: 235.947	Volume: 249.25
Hydrophobic surface: 348.443	Hydrophilic surface: 120.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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:

MMs00259405
ASINEX-ZINC01881703