MMsINC Database Search


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MMsINC code: MMs01385616

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1cc(ccc1)C(=O)N(Cc1cc(F)ccc1)C

InChI:

InChI=1/C18H21FN2O3S/c1-13(2)20-25(23,24)17-9-5-7-15(11-17)18(22)21(3)12-14-6-4-8-16(19)10-14/h4-11,13,20H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8844 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -3.9803	SlogP: 3.051	Reactive groups: 0

Topological Properties
Globularity: 0.15011	Sterimol/B1: 2.65757	Sterimol/B2: 3.5387	Sterimol/B3: 4.33272
Sterimol/B4: 8.6078	Sterimol/L: 13.3545

Surface and Volume Properties
Accessible surface: 604.134	Positive charged surface: 343.62	Negative charged surface: 260.514	Volume: 332.625
Hydrophobic surface: 452.275	Hydrophilic surface: 151.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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.