MMsINC Database Search


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MMsINC code: MMs00527911

Type: Neutral
Formula: C₁₇H₁₆FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1oc2c(n1)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C17H16FN3O3S/c18-13-5-7-14(8-6-13)25(22,23)21-11-9-20(10-12-21)17-19-15-3-1-2-4-16(15)24-17/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0517 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -4.69576	SlogP: 2.4778	Reactive groups: 0

Topological Properties
Globularity: 0.0362864	Sterimol/B1: 2.82326	Sterimol/B2: 3.19834	Sterimol/B3: 4.52565
Sterimol/B4: 4.59922	Sterimol/L: 18.5848

Surface and Volume Properties
Accessible surface: 579.472	Positive charged surface: 331.919	Negative charged surface: 247.553	Volume: 309.375
Hydrophobic surface: 473.069	Hydrophilic surface: 106.403

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.