MMsINC Database Search


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MMsINC code: MMs01215176

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(c1)C)-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.312 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -6.33004	SlogP: 3.57976	Reactive groups: 0

Topological Properties
Globularity: 0.030529	Sterimol/B1: 2.32284	Sterimol/B2: 3.71688	Sterimol/B3: 4.47134
Sterimol/B4: 9.85941	Sterimol/L: 20.9922

Surface and Volume Properties
Accessible surface: 719.276	Positive charged surface: 437.546	Negative charged surface: 276.42	Volume: 404.375
Hydrophobic surface: 635.313	Hydrophilic surface: 83.963

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.