MMsINC Database Search


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MMsINC code: MMs00205497

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1ccccc1F)C

InChI:

InChI=1/C21H19FN2O3S/c1-28(26,27)24(15-16-7-3-2-4-8-16)18-13-11-17(12-14-18)21(25)23-20-10-6-5-9-19(20)22/h2-14H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.893 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -5.33131	SlogP: 4.3106	Reactive groups: 0

Topological Properties
Globularity: 0.0878121	Sterimol/B1: 2.15772	Sterimol/B2: 3.44048	Sterimol/B3: 5.50429
Sterimol/B4: 7.16051	Sterimol/L: 18.4856

Surface and Volume Properties
Accessible surface: 621.469	Positive charged surface: 313.943	Negative charged surface: 307.525	Volume: 356.875
Hydrophobic surface: 516.992	Hydrophilic surface: 104.477

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.