MMsINC Database Search


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MMsINC code: MMs00727742

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S=C(Nc1ccc(cc1)C(=O)N1CCOCC1)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H23N3O4S/c1-2-28-20(26)16-5-9-18(10-6-16)23-21(29)22-17-7-3-15(4-8-17)19(25)24-11-13-27-14-12-24/h3-10H,2,11-14H2,1H3,(H2,22,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.497 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -5.50925	SlogP: 3.1446	Reactive groups: 0

Topological Properties
Globularity: 0.0375401	Sterimol/B1: 1.969	Sterimol/B2: 3.99854	Sterimol/B3: 4.23582
Sterimol/B4: 8.64867	Sterimol/L: 20.1642

Surface and Volume Properties
Accessible surface: 706.464	Positive charged surface: 473.883	Negative charged surface: 232.581	Volume: 383.125
Hydrophobic surface: 513.788	Hydrophilic surface: 192.676

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.