MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01827043

Type: Neutral
Formula: C₂₁H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1C)C1=NN(CC(=O)N(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H24N4O4S/c1-14-10-11-15(12-18(14)30(28,29)24(4)5)20-16-8-6-7-9-17(16)21(27)25(22-20)13-19(26)23(2)3/h6-12H,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.384 kcal/mol

Physical Properties
Molecular Weight: 428.513 g/mol	logS: -3.99397	SlogP: 1.54172	Reactive groups: 0

Topological Properties
Globularity: 0.0632422	Sterimol/B1: 3.34141	Sterimol/B2: 3.98565	Sterimol/B3: 6.60298
Sterimol/B4: 6.65597	Sterimol/L: 15.3647

Surface and Volume Properties
Accessible surface: 679.424	Positive charged surface: 466.654	Negative charged surface: 212.77	Volume: 390.125
Hydrophobic surface: 552.117	Hydrophilic surface: 127.307

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.