MMsINC Database Search


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MMsINC code: MMs00985586

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)Nc1ccc(F)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7091 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -6.36191	SlogP: 4.22586	Reactive groups: 0

Topological Properties
Globularity: 0.0341548	Sterimol/B1: 2.90014	Sterimol/B2: 3.31991	Sterimol/B3: 3.75092
Sterimol/B4: 7.89286	Sterimol/L: 21.5084

Surface and Volume Properties
Accessible surface: 696.49	Positive charged surface: 389.418	Negative charged surface: 307.072	Volume: 373.875
Hydrophobic surface: 593.778	Hydrophilic surface: 102.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.