MMsINC Database Search


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MMsINC code: MMs01391208

Type: Ionized
Formula: C₁₅H₁₇N₂O₅S₂-

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C15H17N2O5S2/c1-2-22-13-5-9-15(10-6-13)24(20,21)17-11-12-3-7-14(8-4-12)23(16,18)19/h3-10,17H,2,11H2,1H3,(H-,16,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4854 kcal/mol

Physical Properties
Molecular Weight: 369.442 g/mol	logS: -3.61935	SlogP: 1.8018	Reactive groups: 0

Topological Properties
Globularity: 0.0702516	Sterimol/B1: 2.80606	Sterimol/B2: 2.99861	Sterimol/B3: 4.14995
Sterimol/B4: 8.29258	Sterimol/L: 16.884

Surface and Volume Properties
Accessible surface: 600.557	Positive charged surface: 305.128	Negative charged surface: 295.429	Volume: 312.25
Hydrophobic surface: 379.333	Hydrophilic surface: 221.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
Chiral centers: 0

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:

MMs01391207
ENAMINE-ZINC03353660