MMsINC Database Search


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MMsINC code: MMs01193200

Type: Neutral
Formula: C₂₁H₂₈FN₃O₃S

SMILES:

S(=O)(=O)(N(Cc1cc(NC(=O)c2cc(F)ccc2)ccc1N(C)C)C(CC)C)C

InChI:

InChI=1/C21H28FN3O3S/c1-6-15(2)25(29(5,27)28)14-17-13-19(10-11-20(17)24(3)4)23-21(26)16-8-7-9-18(22)12-16/h7-13,15H,6,14H2,1-5H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.619 kcal/mol

Physical Properties
Molecular Weight: 421.537 g/mol	logS: -4.29105	SlogP: 3.9705	Reactive groups: 0

Topological Properties
Globularity: 0.140613	Sterimol/B1: 2.46851	Sterimol/B2: 3.22374	Sterimol/B3: 5.52415
Sterimol/B4: 9.23315	Sterimol/L: 16.1574

Surface and Volume Properties
Accessible surface: 657.686	Positive charged surface: 406.356	Negative charged surface: 251.33	Volume: 393.875
Hydrophobic surface: 537.153	Hydrophilic surface: 120.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.