MMsINC Database Search


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MMsINC code: MMs01279761

Type: Neutral
Formula: C₂₀H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccc(F)cc1)CC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H25FN2O3S/c1-4-23(14-20(24)22-13-16-5-9-18(21)10-6-16)27(25,26)19-11-7-17(8-12-19)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.102 kcal/mol

Physical Properties
Molecular Weight: 392.495 g/mol	logS: -5.36546	SlogP: 3.5425	Reactive groups: 0

Topological Properties
Globularity: 0.0630918	Sterimol/B1: 2.46329	Sterimol/B2: 2.62213	Sterimol/B3: 5.5907
Sterimol/B4: 7.48395	Sterimol/L: 19.5216

Surface and Volume Properties
Accessible surface: 666.485	Positive charged surface: 391.305	Negative charged surface: 275.179	Volume: 370
Hydrophobic surface: 506.886	Hydrophilic surface: 159.599

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.