MMsINC Database Search


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MMsINC code: MMs00888540

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCCOc1ccccc1CCC)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C21H28N2O4S/c1-3-6-19-7-4-5-8-21(19)27-16-15-23-28(25,26)20-11-9-18(10-12-20)13-14-22-17(2)24/h4-5,7-12,23H,3,6,13-16H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.586 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.47345	SlogP: 2.67494	Reactive groups: 0

Topological Properties
Globularity: 0.0458732	Sterimol/B1: 2.18547	Sterimol/B2: 3.6208	Sterimol/B3: 4.34128
Sterimol/B4: 9.65267	Sterimol/L: 21.3602

Surface and Volume Properties
Accessible surface: 720.426	Positive charged surface: 445.665	Negative charged surface: 274.762	Volume: 393.375
Hydrophobic surface: 563.968	Hydrophilic surface: 156.458

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.