MMsINC Database Search


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MMsINC code: MMs01186561

Type: Neutral
Formula: C₂₁H₂₈FN₃O₃S

SMILES:

S(=O)(=O)(N(Cc1cc(NC(=O)CC)ccc1N(C)C)CCC)c1ccc(F)cc1

InChI:

InChI=1/C21H28FN3O3S/c1-5-13-25(29(27,28)19-10-7-17(22)8-11-19)15-16-14-18(23-21(26)6-2)9-12-20(16)24(3)4/h7-12,14H,5-6,13,15H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.603 kcal/mol

Physical Properties
Molecular Weight: 421.537 g/mol	logS: -4.22893	SlogP: 4.1075	Reactive groups: 0

Topological Properties
Globularity: 0.205505	Sterimol/B1: 2.13142	Sterimol/B2: 3.12755	Sterimol/B3: 8.18064
Sterimol/B4: 8.26179	Sterimol/L: 17.7224

Surface and Volume Properties
Accessible surface: 704.241	Positive charged surface: 465.719	Negative charged surface: 238.522	Volume: 399
Hydrophobic surface: 565.006	Hydrophilic surface: 139.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.