MMsINC Database Search


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MMsINC code: MMs00515901

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23N3O4S/c25-21(22-10-9-17-15-23-20-4-2-1-3-19(17)20)16-5-7-18(8-6-16)29(26,27)24-11-13-28-14-12-24/h1-8,15,23H,9-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7651 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -3.85532	SlogP: 2.16127	Reactive groups: 0

Topological Properties
Globularity: 0.0391191	Sterimol/B1: 2.70252	Sterimol/B2: 3.02489	Sterimol/B3: 4.69873
Sterimol/B4: 6.06365	Sterimol/L: 21.0891

Surface and Volume Properties
Accessible surface: 685.405	Positive charged surface: 428.888	Negative charged surface: 251.798	Volume: 379.875
Hydrophobic surface: 527.811	Hydrophilic surface: 157.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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.