MMsINC Database Search


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MMsINC code: MMs00666431

Type: Neutral
Formula: C₂₁H₂₁FN₂S

SMILES:

S=C(N1CCCCC1)c1c2c(n(c1)Cc1ccccc1F)cccc2

InChI:

InChI=1/C21H21FN2S/c22-19-10-4-2-8-16(19)14-24-15-18(17-9-3-5-11-20(17)24)21(25)23-12-6-1-7-13-23/h2-5,8-11,15H,1,6-7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2048 kcal/mol

Physical Properties
Molecular Weight: 352.477 g/mol	logS: -5.89786	SlogP: 5.2565	Reactive groups: 0

Topological Properties
Globularity: 0.147906	Sterimol/B1: 2.36884	Sterimol/B2: 3.94958	Sterimol/B3: 5.45408
Sterimol/B4: 8.11335	Sterimol/L: 13.9917

Surface and Volume Properties
Accessible surface: 582.769	Positive charged surface: 343.31	Negative charged surface: 236.944	Volume: 345
Hydrophobic surface: 506.855	Hydrophilic surface: 75.914

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.