MMsINC Database Search


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MMsINC code: MMs01373766

Type: Ionized
Formula: C₁₉H₂₅N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C[NH+](Cc1ccc(cc1)C)C

InChI:

InChI=1/C19H25N3O3S/c1-15-3-5-17(6-4-15)13-22(2)14-19(23)21-12-11-16-7-9-18(10-8-16)26(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)=67.3845 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -3.9588	SlogP: 0.60659	Reactive groups: 0

Topological Properties
Globularity: 0.0372361	Sterimol/B1: 2.54983	Sterimol/B2: 3.54933	Sterimol/B3: 3.89973
Sterimol/B4: 5.94288	Sterimol/L: 22.797

Surface and Volume Properties
Accessible surface: 687.19	Positive charged surface: 412.655	Negative charged surface: 274.534	Volume: 365
Hydrophobic surface: 509.625	Hydrophilic surface: 177.565

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:

MMs01373764
ENAMINE-ZINC03326740