MMsINC Database Search


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MMsINC code: MMs01658808

Type: Tautomer
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)C(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H20N4O3S/c1-3-24(4-2)28(26,27)15-11-9-14(10-12-15)19(25)16(13-21)20-22-17-7-5-6-8-18(17)23-20/h5-12,16H,3-4H2,1-2H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.98 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -4.59059	SlogP: 3.08348	Reactive groups: 0

Topological Properties
Globularity: 0.0693337	Sterimol/B1: 2.54937	Sterimol/B2: 2.74991	Sterimol/B3: 5.39059
Sterimol/B4: 7.18902	Sterimol/L: 19.2421

Surface and Volume Properties
Accessible surface: 650.053	Positive charged surface: 341.803	Negative charged surface: 308.25	Volume: 364.625
Hydrophobic surface: 426.984	Hydrophilic surface: 223.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	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:

MMs01658807
ENAMINE-ZINC06143697