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MMsINC code: MMs01490081

Type: Ionized
Formula: C₁₇H₁₉N₂O₃S₂-

SMILES:

S(C(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)c1ccc(cc1C)C

InChI:

InChI=1/C17H20N2O3S2/c1-11-4-9-16(12(2)10-11)23-13(3)17(20)19-14-5-7-15(8-6-14)24(18,21)22/h4-10,13H,1-3H3,(H3,18,19,20,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0222 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -5.61531	SlogP: 3.39434	Reactive groups: 0

Topological Properties
Globularity: 0.0478568	Sterimol/B1: 2.57701	Sterimol/B2: 3.30193	Sterimol/B3: 4.62466
Sterimol/B4: 6.2901	Sterimol/L: 19.0161

Surface and Volume Properties
Accessible surface: 611.629	Positive charged surface: 301.766	Negative charged surface: 309.863	Volume: 334.375
Hydrophobic surface: 435.268	Hydrophilic surface: 176.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01490080
ENAMINE-ZINC03523069