MMsINC Database Search


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MMsINC code: MMs00899177

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂S

SMILES:

S1c2c(N(CC(=O)NCc3ccc(F)cc3)C(=O)C1CC)cccc2

InChI:

InChI=1/C19H19FN2O2S/c1-2-16-19(24)22(15-5-3-4-6-17(15)25-16)12-18(23)21-11-13-7-9-14(20)10-8-13/h3-10,16H,2,11-12H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1671 kcal/mol

Physical Properties
Molecular Weight: 358.437 g/mol	logS: -5.41565	SlogP: 3.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0567906	Sterimol/B1: 2.3997	Sterimol/B2: 2.55844	Sterimol/B3: 4.81904
Sterimol/B4: 8.08848	Sterimol/L: 16.9423

Surface and Volume Properties
Accessible surface: 602.002	Positive charged surface: 340.266	Negative charged surface: 261.736	Volume: 330.25
Hydrophobic surface: 474.751	Hydrophilic surface: 127.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.