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MMsINC code: MMs01604982

Type: Ionized
Formula: C₁₉H₂₀N₄O₃S₂

SMILES:

S(C(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)c1[nH+]cc(n1C)-c1cccc
c1

InChI:

InChI=1/C19H20N4O3S2/c1-13(18(24)22-15-8-10-16(11-9-15)28(20,25)26)27-19-21-12-17(23(19)2)14-6-4-3-5-7-14/h3-13H,1-2H3,(H3,20,22,24,25,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4898 kcal/mol

Physical Properties
Molecular Weight: 416.526 g/mol	logS: -6.45168	SlogP: 2.9563	Reactive groups: 0

Topological Properties
Globularity: 0.0263348	Sterimol/B1: 2.23778	Sterimol/B2: 2.34532	Sterimol/B3: 4.86015
Sterimol/B4: 5.8366	Sterimol/L: 21.8383

Surface and Volume Properties
Accessible surface: 673.955	Positive charged surface: 369.827	Negative charged surface: 304.128	Volume: 376.75
Hydrophobic surface: 424.577	Hydrophilic surface: 249.378

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

MMs01604980
ENAMINE-ZINC05263944