MMsINC Database Search


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MMsINC code: MMs03012318

Type: Neutral
Formula: C₂₀H₂₃FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cn1c2cc(C)c(cc2nc1)C)c1ccccc1F

InChI:

InChI=1/C20H23FN4O2S/c1-15-11-18-19(12-16(15)2)24(13-22-18)14-23-7-9-25(10-8-23)28(26,27)20-6-4-3-5-17(20)21/h3-6,11-13H,7-10,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8453 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -4.40154	SlogP: 3.02264	Reactive groups: 0

Topological Properties
Globularity: 0.119518	Sterimol/B1: 3.03675	Sterimol/B2: 3.14321	Sterimol/B3: 5.12835
Sterimol/B4: 7.30164	Sterimol/L: 16.6003

Surface and Volume Properties
Accessible surface: 640.238	Positive charged surface: 396.688	Negative charged surface: 243.55	Volume: 367.375
Hydrophobic surface: 550.495	Hydrophilic surface: 89.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.