MMsINC Database Search


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MMsINC code: MMs01971803

Type: Ionized
Formula: C₁₉H₁₈N₃O₃S₂-

SMILES:

s1c(nc(C)c1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)-c1ccccc1

InChI:

InChI=1/C19H19N3O3S2/c1-13-17(26-19(22-13)15-5-3-2-4-6-15)18(23)21-12-11-14-7-9-16(10-8-14)27(20,24)25/h2-10H,11-12H2,1H3,(H3,20,21,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5522 kcal/mol

Physical Properties
Molecular Weight: 400.503 g/mol	logS: -5.63298	SlogP: 3.06259	Reactive groups: 0

Topological Properties
Globularity: 0.0246849	Sterimol/B1: 1.969	Sterimol/B2: 3.54291	Sterimol/B3: 3.75119
Sterimol/B4: 9.10843	Sterimol/L: 21.4205

Surface and Volume Properties
Accessible surface: 673.314	Positive charged surface: 339.694	Negative charged surface: 333.62	Volume: 358.375
Hydrophobic surface: 515.078	Hydrophilic surface: 158.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01971802
IBS-ZINC06764412