MMsINC Database Search


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MMsINC code: MMs01209241

Type: Neutral
Formula: C₁₈H₂₅FN₂O₂S

SMILES:

S1C(C)C(=O)N(CCN(C(C)C)C(=O)CC)C1c1cc(F)ccc1

InChI:

InChI=1/C18H25FN2O2S/c1-5-16(22)20(12(2)3)9-10-21-17(23)13(4)24-18(21)14-7-6-8-15(19)11-14/h6-8,11-13,18H,5,9-10H2,1-4H3/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8999 kcal/mol

Physical Properties
Molecular Weight: 352.474 g/mol	logS: -3.99879	SlogP: 3.5307	Reactive groups: 0

Topological Properties
Globularity: 0.170193	Sterimol/B1: 3.50838	Sterimol/B2: 4.25617	Sterimol/B3: 5.08826
Sterimol/B4: 7.80839	Sterimol/L: 13.8201

Surface and Volume Properties
Accessible surface: 581.356	Positive charged surface: 357.356	Negative charged surface: 224	Volume: 343
Hydrophobic surface: 430.902	Hydrophilic surface: 150.454

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

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.