MMsINC Database Search


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MMsINC code: MMs02962938

Type: Neutral
Formula: C₁₉H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(NC(CC(=O)NCCC)c1ccc(OC)cc1)c1ccc(F)cc1

InChI:

InChI=1/C19H23FN2O4S/c1-3-12-21-19(23)13-18(14-4-8-16(26-2)9-5-14)22-27(24,25)17-10-6-15(20)7-11-17/h4-11,18,22H,3,12-13H2,1-2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3252 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -3.91959	SlogP: 2.8657	Reactive groups: 0

Topological Properties
Globularity: 0.0829	Sterimol/B1: 3.91427	Sterimol/B2: 4.17191	Sterimol/B3: 4.96123
Sterimol/B4: 5.50384	Sterimol/L: 17.4377

Surface and Volume Properties
Accessible surface: 629.874	Positive charged surface: 414.232	Negative charged surface: 215.642	Volume: 359.5
Hydrophobic surface: 492.065	Hydrophilic surface: 137.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.