MMsINC Database Search


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MMsINC code: MMs01344095

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc(ccc1C)C(=O)NCc1occc1

InChI:

InChI=1/C21H22N2O5S/c1-3-27-18-10-8-17(9-11-18)23-29(25,26)20-13-16(7-6-15(20)2)21(24)22-14-19-5-4-12-28-19/h4-13,23H,3,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6628 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -5.25038	SlogP: 3.98392	Reactive groups: 0

Topological Properties
Globularity: 0.0808328	Sterimol/B1: 2.10332	Sterimol/B2: 3.56079	Sterimol/B3: 4.75811
Sterimol/B4: 11.7792	Sterimol/L: 17.6392

Surface and Volume Properties
Accessible surface: 688.175	Positive charged surface: 377.27	Negative charged surface: 310.905	Volume: 375.75
Hydrophobic surface: 521.762	Hydrophilic surface: 166.413

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.