MMsINC Database Search


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MMsINC code: MMs01175787

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S₂

SMILES:

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

InChI:

InChI=1/C18H21FN2O3S2/c1-3-10-21(26(2,23)24)14-18(22)20(13-17-5-4-11-25-17)12-15-6-8-16(19)9-7-15/h3-9,11H,1,10,12-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0177 kcal/mol

Physical Properties
Molecular Weight: 396.507 g/mol	logS: -3.67484	SlogP: 3.3964	Reactive groups: 0

Topological Properties
Globularity: 0.253508	Sterimol/B1: 2.14915	Sterimol/B2: 5.58525	Sterimol/B3: 7.33364
Sterimol/B4: 7.4784	Sterimol/L: 13.6878

Surface and Volume Properties
Accessible surface: 614.164	Positive charged surface: 315.868	Negative charged surface: 298.296	Volume: 357.875
Hydrophobic surface: 488.364	Hydrophilic surface: 125.8

Pharmacophoric Properties
Hydrogen bond donors: 0	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.