MMsINC Database Search


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MMsINC code: MMs00473194

Type: Neutral
Formula: C₁₇H₂₄FN₃O₃S

SMILES:

S(CCC(NC(=O)N1CCN(CC1)c1ccc(F)cc1)C(OC)=O)C

InChI:

InChI=1/C17H24FN3O3S/c1-24-16(22)15(7-12-25-2)19-17(23)21-10-8-20(9-11-21)14-5-3-13(18)4-6-14/h3-6,15H,7-12H2,1-2H3,(H,19,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.711 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -3.26573	SlogP: 1.952	Reactive groups: 0

Topological Properties
Globularity: 0.0871065	Sterimol/B1: 2.09249	Sterimol/B2: 2.96066	Sterimol/B3: 5.19016
Sterimol/B4: 10.1446	Sterimol/L: 17.6477

Surface and Volume Properties
Accessible surface: 644.857	Positive charged surface: 432.498	Negative charged surface: 212.358	Volume: 345
Hydrophobic surface: 535.287	Hydrophilic surface: 109.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.