MMsINC Database Search


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MMsINC code: MMs00905735

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(C(=O)Nc2c(cc(cc2C)C)C)c(F)cc1

InChI:

InChI=1/C21H21FN2O4S/c1-13-9-14(2)20(15(3)10-13)24-21(25)18-11-17(6-7-19(18)22)29(26,27)23-12-16-5-4-8-28-16/h4-11,23H,12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5552 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -5.80216	SlogP: 4.34116	Reactive groups: 0

Topological Properties
Globularity: 0.0495122	Sterimol/B1: 3.41919	Sterimol/B2: 3.54874	Sterimol/B3: 4.87427
Sterimol/B4: 7.60313	Sterimol/L: 19.0478

Surface and Volume Properties
Accessible surface: 690.196	Positive charged surface: 349.526	Negative charged surface: 340.67	Volume: 370.75
Hydrophobic surface: 570.139	Hydrophilic surface: 120.057

Pharmacophoric Properties
Hydrogen bond donors: 2	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.