MMsINC Database Search


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MMsINC code: MMs00243249

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1OC)c1nc2nc(cc(c2cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.712 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -6.53242	SlogP: 3.69614	Reactive groups: 0

Topological Properties
Globularity: 0.0554017	Sterimol/B1: 4.77541	Sterimol/B2: 5.10393	Sterimol/B3: 5.64742
Sterimol/B4: 5.6939	Sterimol/L: 19.7066

Surface and Volume Properties
Accessible surface: 731.26	Positive charged surface: 496.707	Negative charged surface: 229.243	Volume: 404.625
Hydrophobic surface: 616.469	Hydrophilic surface: 114.791

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.