MMsINC Database Search


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MMsINC code: MMs00902753

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)NCCCC)c(F)cc1

InChI:

InChI=1/C15H21FN2O3S/c1-2-3-8-17-15(19)13-11-12(6-7-14(13)16)22(20,21)18-9-4-5-10-18/h6-7,11H,2-5,8-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2957 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -3.33613	SlogP: 2.1401	Reactive groups: 0

Topological Properties
Globularity: 0.0687367	Sterimol/B1: 2.91617	Sterimol/B2: 3.82325	Sterimol/B3: 3.96601
Sterimol/B4: 7.90211	Sterimol/L: 15.6122

Surface and Volume Properties
Accessible surface: 578.233	Positive charged surface: 379.847	Negative charged surface: 198.386	Volume: 299.125
Hydrophobic surface: 456.108	Hydrophilic surface: 122.125

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.