MMsINC Database Search


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MMsINC code: MMs02802716

Type: Neutral
Formula: C₂₀H₂₅FN₂O₂S

SMILES:

S1CCC(N2C(CC2=O)c2ccc(F)cc2)(CC1)C(=O)NC1CCCC1

InChI:

InChI=1/C20H25FN2O2S/c21-15-7-5-14(6-8-15)17-13-18(24)23(17)20(9-11-26-12-10-20)19(25)22-16-3-1-2-4-16/h5-8,16-17H,1-4,9-13H2,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7265 kcal/mol

Physical Properties
Molecular Weight: 376.496 g/mol	logS: -4.42351	SlogP: 3.5192	Reactive groups: 0

Topological Properties
Globularity: 0.226117	Sterimol/B1: 3.77097	Sterimol/B2: 4.051	Sterimol/B3: 4.40674
Sterimol/B4: 8.80092	Sterimol/L: 12.7217

Surface and Volume Properties
Accessible surface: 558.629	Positive charged surface: 312.111	Negative charged surface: 207.027	Volume: 349.375
Hydrophobic surface: 467.204	Hydrophilic surface: 91.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.