MMsINC Database Search


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MMsINC code: MMs00903116

Type: Neutral
Formula: C₂₀H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(ccc1F)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C20H19FN2O4S/c1-2-14-5-8-16(9-6-14)23-20(24)15-7-10-18(21)19(12-15)28(25,26)22-13-17-4-3-11-27-17/h3-12,22H,2,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0695 kcal/mol

Physical Properties
Molecular Weight: 402.446 g/mol	logS: -5.99644	SlogP: 3.97827	Reactive groups: 0

Topological Properties
Globularity: 0.0491553	Sterimol/B1: 4.05189	Sterimol/B2: 4.22302	Sterimol/B3: 4.50858
Sterimol/B4: 4.5273	Sterimol/L: 22.3194

Surface and Volume Properties
Accessible surface: 663.169	Positive charged surface: 334.632	Negative charged surface: 328.537	Volume: 355.5
Hydrophobic surface: 501.881	Hydrophilic surface: 161.288

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.