MMsINC Database Search


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MMsINC code: MMs01632334

Type: Neutral
Formula: C₁₉H₁₆F₂N₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1cc(F)c(F)cc1)C

InChI:

InChI=1/C19H16F2N2O3S/c1-27-9-8-16(17(24)22-11-6-7-14(20)15(21)10-11)23-18(25)12-4-2-3-5-13(12)19(23)26/h2-7,10,16H,8-9H2,1H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8382 kcal/mol

Physical Properties
Molecular Weight: 390.41 g/mol	logS: -5.71477	SlogP: 3.3212	Reactive groups: 0

Topological Properties
Globularity: 0.0829035	Sterimol/B1: 2.37422	Sterimol/B2: 3.55791	Sterimol/B3: 4.69328
Sterimol/B4: 10.2402	Sterimol/L: 15.8788

Surface and Volume Properties
Accessible surface: 621.889	Positive charged surface: 304.266	Negative charged surface: 317.623	Volume: 335.375
Hydrophobic surface: 494.476	Hydrophilic surface: 127.413

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