MMsINC Database Search


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MMsINC code: MMs01605017

Type: Tautomer
Formula: C₂₁H₂₂FN₃O₃S

SMILES:

S(CC(=O)c1cc(n(CCC(OC)=O)c1C)C)c1nccn1-c1cc(F)ccc1

InChI:

InChI=1/C21H22FN3O3S/c1-14-11-18(15(2)24(14)9-7-20(27)28-3)19(26)13-29-21-23-8-10-25(21)17-6-4-5-16(22)12-17/h4-6,8,10-12H,7,9,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2078 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -4.97844	SlogP: 4.23424	Reactive groups: 1

Topological Properties
Globularity: 0.0298092	Sterimol/B1: 2.79444	Sterimol/B2: 2.87122	Sterimol/B3: 4.16183
Sterimol/B4: 7.82907	Sterimol/L: 20.9791

Surface and Volume Properties
Accessible surface: 700.039	Positive charged surface: 438.35	Negative charged surface: 261.689	Volume: 385.875
Hydrophobic surface: 568.778	Hydrophilic surface: 131.261

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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Parent related molecule:

MMs01605016
ENAMINE-ZINC05264030