MMsINC Database Search


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MMsINC code: MMs01998281

Type: Neutral
Formula: C₁₄H₁₅FN₂O₃S

SMILES:

S1C(C)C(=O)N(CC(=O)Nc2ccc(F)cc2)C(=O)C1C

InChI:

InChI=1/C14H15FN2O3S/c1-8-13(19)17(14(20)9(2)21-8)7-12(18)16-11-5-3-10(15)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,16,18)/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7527 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.13098	SlogP: 1.6432	Reactive groups: 0

Topological Properties
Globularity: 0.14296	Sterimol/B1: 2.42004	Sterimol/B2: 2.46234	Sterimol/B3: 5.38394
Sterimol/B4: 7.5238	Sterimol/L: 13.7328

Surface and Volume Properties
Accessible surface: 519.509	Positive charged surface: 299.803	Negative charged surface: 219.706	Volume: 270.875
Hydrophobic surface: 363.648	Hydrophilic surface: 155.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.