MMsINC Database Search


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MMsINC code: MMs01048860

Type: Neutral
Formula: C₂₁H₂₁FN₂OS

SMILES:

S(Cc1ccccc1F)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C21H21FN2OS/c22-18-9-3-1-7-16(18)15-26-20-13-24(19-10-4-2-8-17(19)20)14-21(25)23-11-5-6-12-23/h1-4,7-10,13H,5-6,11-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5387 kcal/mol

Physical Properties
Molecular Weight: 368.476 g/mol	logS: -5.27203	SlogP: 5.2279	Reactive groups: 0

Topological Properties
Globularity: 0.0619428	Sterimol/B1: 2.44187	Sterimol/B2: 3.13131	Sterimol/B3: 5.1394
Sterimol/B4: 9.02496	Sterimol/L: 18.2458

Surface and Volume Properties
Accessible surface: 650.857	Positive charged surface: 390.343	Negative charged surface: 254.546	Volume: 357.5
Hydrophobic surface: 584.244	Hydrophilic surface: 66.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.