MMsINC Database Search


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MMsINC code: MMs01724265

Type: Neutral
Formula: C₂₀H₂₄N₄O₄S

SMILES:

S(=O)(=O)(NCCC(=O)N1CCN(CC1)c1ncccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H24N4O4S/c1-16(25)17-5-7-18(8-6-17)29(27,28)22-11-9-20(26)24-14-12-23(13-15-24)19-4-2-3-10-21-19/h2-8,10,22H,9,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.468 kcal/mol

Physical Properties
Molecular Weight: 416.502 g/mol	logS: -2.40734	SlogP: 1.3014	Reactive groups: 0

Topological Properties
Globularity: 0.068721	Sterimol/B1: 2.52825	Sterimol/B2: 3.96017	Sterimol/B3: 4.63062
Sterimol/B4: 8.69549	Sterimol/L: 19.4483

Surface and Volume Properties
Accessible surface: 695.502	Positive charged surface: 444.232	Negative charged surface: 251.27	Volume: 379.375
Hydrophobic surface: 517.087	Hydrophilic surface: 178.415

Pharmacophoric Properties
Hydrogen bond donors: 1	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.