MMsINC Database Search


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MMsINC code: MMs01447155

Type: Neutral
Formula: C₂₀H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(F)cc1)CC(=O)NC1CC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H21FN2O4S/c1-14(24)16-4-10-19(11-5-16)28(26,27)23(13-20(25)22-18-8-9-18)12-15-2-6-17(21)7-3-15/h2-7,10-11,18H,8-9,12-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4457 kcal/mol

Physical Properties
Molecular Weight: 404.462 g/mol	logS: -4.39854	SlogP: 2.7642	Reactive groups: 0

Topological Properties
Globularity: 0.0923652	Sterimol/B1: 2.32362	Sterimol/B2: 2.4063	Sterimol/B3: 5.6939
Sterimol/B4: 9.95547	Sterimol/L: 16.8787

Surface and Volume Properties
Accessible surface: 650.36	Positive charged surface: 356.326	Negative charged surface: 294.034	Volume: 366.25
Hydrophobic surface: 482.74	Hydrophilic surface: 167.62

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.