MMsINC Database Search


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MMsINC code: MMs02068255

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)CCNC(=O)c1ccc(F)cc1

InChI:

InChI=1/C15H21FN2O3S/c1-12-6-9-18(10-7-12)22(20,21)11-8-17-15(19)13-2-4-14(16)5-3-13/h2-5,12H,6-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1401 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -2.9794	SlogP: 1.6172	Reactive groups: 0

Topological Properties
Globularity: 0.0513979	Sterimol/B1: 2.15296	Sterimol/B2: 3.62366	Sterimol/B3: 3.62613
Sterimol/B4: 7.25864	Sterimol/L: 16.4497

Surface and Volume Properties
Accessible surface: 568.517	Positive charged surface: 349.194	Negative charged surface: 219.322	Volume: 299
Hydrophobic surface: 448.37	Hydrophilic surface: 120.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.