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MMsINC code: MMs01518410

Type: Ionized
Formula: C₁₉H₂₅N₃O₃S₂

SMILES:

S(C)c1ccc(cc1)C[NH+](CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)C

InChI:

InChI=1/C19H25N3O3S2/c1-22(13-16-3-7-17(26-2)8-4-16)14-19(23)21-12-11-15-5-9-18(10-6-15)27(20,24)25/h3-10H,11-14H2,1-2H3,(H3,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0325 kcal/mol

Physical Properties
Molecular Weight: 407.559 g/mol	logS: -4.50628	SlogP: 1.02007	Reactive groups: 0

Topological Properties
Globularity: 0.0407824	Sterimol/B1: 2.12936	Sterimol/B2: 3.5542	Sterimol/B3: 5.46538
Sterimol/B4: 5.60548	Sterimol/L: 23.0301

Surface and Volume Properties
Accessible surface: 724.032	Positive charged surface: 413.249	Negative charged surface: 310.783	Volume: 386.5
Hydrophobic surface: 503.23	Hydrophilic surface: 220.802

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

MMs01518408
ENAMINE-ZINC03588045