MMsINC Database Search


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MMsINC code: MMs02932192

Type: Neutral
Formula: C₂₃H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(F)cc1)CC(=O)NCc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H23FN2O3S/c1-18-7-9-19(10-8-18)15-25-23(27)17-26(16-20-11-13-21(24)14-12-20)30(28,29)22-5-3-2-4-6-22/h2-14H,15-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3014 kcal/mol

Physical Properties
Molecular Weight: 426.512 g/mol	logS: -5.77571	SlogP: 4.17422	Reactive groups: 0

Topological Properties
Globularity: 0.0566814	Sterimol/B1: 3.92447	Sterimol/B2: 3.95139	Sterimol/B3: 5.70486
Sterimol/B4: 8.71404	Sterimol/L: 18.0315

Surface and Volume Properties
Accessible surface: 701.365	Positive charged surface: 384.503	Negative charged surface: 316.862	Volume: 397.375
Hydrophobic surface: 612.904	Hydrophilic surface: 88.461

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.