MMsINC Database Search


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MMsINC code: MMs01395301

Type: Neutral
Formula: C₁₇H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1NC(=O)NCCCC)c1ccc(F)cc1

InChI:

InChI=1/C17H20FN3O3S/c1-2-3-12-19-17(22)20-15-6-4-5-7-16(15)21-25(23,24)14-10-8-13(18)9-11-14/h4-11,21H,2-3,12H2,1H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6242 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.42921	SlogP: 3.5481	Reactive groups: 0

Topological Properties
Globularity: 0.0800953	Sterimol/B1: 4.33231	Sterimol/B2: 4.35906	Sterimol/B3: 4.80362
Sterimol/B4: 6.85629	Sterimol/L: 17.2663

Surface and Volume Properties
Accessible surface: 616.726	Positive charged surface: 361.807	Negative charged surface: 254.919	Volume: 325.125
Hydrophobic surface: 461.25	Hydrophilic surface: 155.476

Pharmacophoric Properties
Hydrogen bond donors: 3	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.