MMsINC Database Search


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MMsINC code: MMs01035611

Type: Neutral
Formula: C₂₁H₁₉FN₂O₄S

SMILES:

s1c(cc(NC(=O)Nc2ccc(F)cc2)c1C(OC)=O)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H19FN2O4S/c1-3-28-16-10-4-13(5-11-16)18-12-17(19(29-18)20(25)27-2)24-21(26)23-15-8-6-14(22)7-9-15/h4-12H,3H2,1-2H3,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5853 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -6.5082	SlogP: 5.3835	Reactive groups: 0

Topological Properties
Globularity: 0.0128161	Sterimol/B1: 2.56134	Sterimol/B2: 2.88639	Sterimol/B3: 6.30744
Sterimol/B4: 10.3248	Sterimol/L: 17.2007

Surface and Volume Properties
Accessible surface: 693.286	Positive charged surface: 408.927	Negative charged surface: 284.359	Volume: 368.375
Hydrophobic surface: 580.077	Hydrophilic surface: 113.209

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.