MMsINC Database Search


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MMsINC code: MMs00985188

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C21H21FN2O3S/c1-14-4-3-5-17(10-14)21-24-19(15(2)27-21)12-28(26)13-20(25)23-11-16-6-8-18(22)9-7-16/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)=73.7345 kcal/mol

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

Topological Properties
Globularity: 0.0224382	Sterimol/B1: 2.61578	Sterimol/B2: 4.44646	Sterimol/B3: 5.09648
Sterimol/B4: 5.61164	Sterimol/L: 23.0015

Surface and Volume Properties
Accessible surface: 712.12	Positive charged surface: 420.481	Negative charged surface: 291.64	Volume: 370.125
Hydrophobic surface: 603.414	Hydrophilic surface: 108.706

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.