MMsINC Database Search


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MMsINC code: MMs01509874

Type: Neutral
Formula: C₂₁H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1nc(nc2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C21H22N4O4S/c1-16-22-19-10-6-5-9-18(19)21(23-16)29-15-20(26)24-11-13-25(14-12-24)30(27,28)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7982 kcal/mol

Physical Properties
Molecular Weight: 426.497 g/mol	logS: -4.41167	SlogP: 1.85012	Reactive groups: 0

Topological Properties
Globularity: 0.0660294	Sterimol/B1: 2.12387	Sterimol/B2: 3.53651	Sterimol/B3: 5.17864
Sterimol/B4: 8.23419	Sterimol/L: 19.4675

Surface and Volume Properties
Accessible surface: 691.31	Positive charged surface: 420.285	Negative charged surface: 265.715	Volume: 383.75
Hydrophobic surface: 563.6	Hydrophilic surface: 127.71

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

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Ions/Tautomers related molecules: no related molecules available.