MMsINC Database Search


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MMsINC code: MMs01198822

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(C)c1C)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H26N4O2S/c1-17-9-11-20(12-10-17)22-24-19(3)18(2)23(25-22)26-13-15-27(16-14-26)30(28,29)21-7-5-4-6-8-21/h4-12H,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.259 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -6.01659	SlogP: 3.57976	Reactive groups: 0

Topological Properties
Globularity: 0.0519978	Sterimol/B1: 2.36276	Sterimol/B2: 3.61851	Sterimol/B3: 3.68216
Sterimol/B4: 9.99243	Sterimol/L: 19.9703

Surface and Volume Properties
Accessible surface: 699.635	Positive charged surface: 425.417	Negative charged surface: 268.877	Volume: 406.5
Hydrophobic surface: 620.439	Hydrophilic surface: 79.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.