MMsINC Database Search


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MMsINC code: MMs02739100

Type: Neutral
Formula: C₁₉H₂₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N\C=C\2/CCCCC/2=O)cc1

InChI:

InChI=1/C19H22N4O3S/c1-13-11-14(2)22-19(21-13)23-27(25,26)17-9-7-16(8-10-17)20-12-15-5-3-4-6-18(15)24/h7-12,20H,3-6H2,1-2H3,(H,21,22,23)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8271 kcal/mol

Physical Properties
Molecular Weight: 386.476 g/mol	logS: -4.21774	SlogP: 3.33314	Reactive groups: 1

Topological Properties
Globularity: 0.0624763	Sterimol/B1: 2.42375	Sterimol/B2: 2.85878	Sterimol/B3: 5.21607
Sterimol/B4: 8.18505	Sterimol/L: 18.0877

Surface and Volume Properties
Accessible surface: 636.097	Positive charged surface: 376.644	Negative charged surface: 259.453	Volume: 353.75
Hydrophobic surface: 480.594	Hydrophilic surface: 155.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02739101
PUBCHEM-ZINC00831612