MMsINC Database Search


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MMsINC code: MMs01435775

Type: Neutral
Formula: C₂₁H₂₃FN₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccc(F)cc1C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C21H23FN2O5S/c1-15-3-6-18(7-4-15)30(27,28)24-11-9-23(10-12-24)21(26)14-29-20-8-5-17(22)13-19(20)16(2)25/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.054 kcal/mol

Physical Properties
Molecular Weight: 434.488 g/mol	logS: -4.43975	SlogP: 2.24862	Reactive groups: 0

Topological Properties
Globularity: 0.0813554	Sterimol/B1: 2.62949	Sterimol/B2: 2.98713	Sterimol/B3: 6.61069
Sterimol/B4: 6.73467	Sterimol/L: 19.7062

Surface and Volume Properties
Accessible surface: 691.354	Positive charged surface: 402.532	Negative charged surface: 288.822	Volume: 383.5
Hydrophobic surface: 571.61	Hydrophilic surface: 119.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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.