MMsINC Database Search


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MMsINC code: MMs01636762

Type: Neutral
Formula: C₁₉H₂₂FN₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1ccc(cc1)C(=O)N(CC(=O)NCCC)C

InChI:

InChI=1/C19H22FN3O4S/c1-3-12-21-18(24)13-23(2)19(25)14-8-10-15(11-9-14)28(26,27)22-17-7-5-4-6-16(17)20/h4-11,22H,3,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9446 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -4.08339	SlogP: 2.2247	Reactive groups: 0

Topological Properties
Globularity: 0.053657	Sterimol/B1: 3.61135	Sterimol/B2: 4.01241	Sterimol/B3: 5.01094
Sterimol/B4: 6.2422	Sterimol/L: 19.2588

Surface and Volume Properties
Accessible surface: 667.292	Positive charged surface: 403.028	Negative charged surface: 264.264	Volume: 362.875
Hydrophobic surface: 487.272	Hydrophilic surface: 180.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.