MMsINC Database Search


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MMsINC code: MMs00250289

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂S

SMILES:

S(=O)(=O)(N1CCC(n2c3c(nc2)cc(F)cc3)CC1)c1ccc(cc1)C

InChI:

InChI=1/C19H20FN3O2S/c1-14-2-5-17(6-3-14)26(24,25)22-10-8-16(9-11-22)23-13-21-18-12-15(20)4-7-19(18)23/h2-7,12-13,16H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4146 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -4.72777	SlogP: 3.60512	Reactive groups: 0

Topological Properties
Globularity: 0.0938122	Sterimol/B1: 2.039	Sterimol/B2: 3.61956	Sterimol/B3: 3.62974
Sterimol/B4: 7.82026	Sterimol/L: 16.8837

Surface and Volume Properties
Accessible surface: 591.68	Positive charged surface: 340.881	Negative charged surface: 250.799	Volume: 337.25
Hydrophobic surface: 505.214	Hydrophilic surface: 86.466

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.