MMsINC Database Search


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MMsINC code: MMs00985100

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccccc1F)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H21FN2O3S/c1-14-7-9-16(10-8-14)11-23-20(25)13-28(26)12-19-15(2)27-21(24-19)17-5-3-4-6-18(17)22/h3-10H,11-13H2,1-2H3,(H,23,25)/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4991 kcal/mol

Physical Properties
Molecular Weight: 400.474 g/mol	logS: -6.29496	SlogP: 4.19544	Reactive groups: 0

Topological Properties
Globularity: 0.0223781	Sterimol/B1: 2.52538	Sterimol/B2: 4.51496	Sterimol/B3: 4.69285
Sterimol/B4: 5.85397	Sterimol/L: 22.913

Surface and Volume Properties
Accessible surface: 705.892	Positive charged surface: 429.103	Negative charged surface: 276.789	Volume: 370.375
Hydrophobic surface: 600.983	Hydrophilic surface: 104.909

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.