MMsINC Database Search


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MMsINC code: MMs01983389

Type: Neutral
Formula: C₂₁H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)\C=C\c2ccc(F)cc2)cc1

InChI:

InChI=1/C21H23FN2O3S/c1-16-12-14-24(15-13-16)28(26,27)20-9-7-19(8-10-20)23-21(25)11-4-17-2-5-18(22)6-3-17/h2-11,16H,12-15H2,1H3,(H,23,25)/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4662 kcal/mol

Physical Properties
Molecular Weight: 402.49 g/mol	logS: -5.3386	SlogP: 3.8982	Reactive groups: 0

Topological Properties
Globularity: 0.033518	Sterimol/B1: 2.68189	Sterimol/B2: 2.71119	Sterimol/B3: 5.35861
Sterimol/B4: 6.21472	Sterimol/L: 22.0582

Surface and Volume Properties
Accessible surface: 667.036	Positive charged surface: 379.717	Negative charged surface: 287.319	Volume: 372.875
Hydrophobic surface: 547.123	Hydrophilic surface: 119.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.