MMsINC Database Search


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MMsINC code: MMs00637317

Type: Neutral
Formula: C₂₁H₂₁FN₂S

SMILES:

S=C(N1CCCCC1)c1c2c(n(c1)Cc1cc(F)ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.027 kcal/mol

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

Topological Properties
Globularity: 0.150009	Sterimol/B1: 2.34263	Sterimol/B2: 2.37065	Sterimol/B3: 5.56297
Sterimol/B4: 9.78746	Sterimol/L: 14.0679

Surface and Volume Properties
Accessible surface: 587.321	Positive charged surface: 337.802	Negative charged surface: 246.782	Volume: 344.625
Hydrophobic surface: 511.767	Hydrophilic surface: 75.554

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.