MMsINC Database Search


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MMsINC code: MMs01154259

Type: Neutral
Formula: C₁₉H₂₅FN₂O₃S₂

SMILES:

s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)C)C(CC)C

InChI:

InChI=1/C19H25FN2O3S2/c1-4-15(2)22(27(3,24)25)14-19(23)21(13-18-6-5-11-26-18)12-16-7-9-17(20)10-8-16/h5-11,15H,4,12-14H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.019 kcal/mol

Physical Properties
Molecular Weight: 412.55 g/mol	logS: -4.0348	SlogP: 4.0089	Reactive groups: 0

Topological Properties
Globularity: 0.158123	Sterimol/B1: 3.48801	Sterimol/B2: 5.27037	Sterimol/B3: 6.0132
Sterimol/B4: 6.79867	Sterimol/L: 14.6282

Surface and Volume Properties
Accessible surface: 617.464	Positive charged surface: 334.217	Negative charged surface: 283.247	Volume: 377.375
Hydrophobic surface: 514.233	Hydrophilic surface: 103.231

Pharmacophoric Properties
Hydrogen bond donors: 0	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.