MMsINC Database Search


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MMsINC code: MMs01690198

Type: Tautomer
Formula: C₂₁H₁₈N₄O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H18N4O3S/c1-25(16-9-3-2-4-10-16)29(27,28)17-11-7-8-15(14-17)20(26)24-21-22-18-12-5-6-13-19(18)23-21/h2-14H,1H3,(H2,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4418 kcal/mol

Physical Properties
Molecular Weight: 406.466 g/mol	logS: -6.11373	SlogP: 3.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0359795	Sterimol/B1: 2.08975	Sterimol/B2: 3.41425	Sterimol/B3: 4.48492
Sterimol/B4: 7.69557	Sterimol/L: 20.4976

Surface and Volume Properties
Accessible surface: 647.625	Positive charged surface: 348.644	Negative charged surface: 298.981	Volume: 364.875
Hydrophobic surface: 497.5	Hydrophilic surface: 150.125

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs01690197
ENAMINE-ZINC06648712