MMsINC Database Search


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MMsINC code: MMs03720045

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S=C(Nc1ccccc1OCC)NC(Cc1ccc(F)cc1)C(OC)=O

InChI:

InChI=1/C19H21FN2O3S/c1-3-25-17-7-5-4-6-15(17)21-19(26)22-16(18(23)24-2)12-13-8-10-14(20)11-9-13/h4-11,16H,3,12H2,1-2H3,(H2,21,22,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.997 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -5.55494	SlogP: 3.29507	Reactive groups: 0

Topological Properties
Globularity: 0.0835241	Sterimol/B1: 2.53986	Sterimol/B2: 4.5283	Sterimol/B3: 4.91339
Sterimol/B4: 8.45049	Sterimol/L: 14.61

Surface and Volume Properties
Accessible surface: 647.42	Positive charged surface: 402.188	Negative charged surface: 245.232	Volume: 348.125
Hydrophobic surface: 530.013	Hydrophilic surface: 117.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.