MMsINC Database Search


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MMsINC code: MMs01507624

Type: Neutral
Formula: C₁₆H₁₅FN₂O₂S

SMILES:

S(C(C(=O)NC(=O)NC)c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C16H15FN2O2S/c1-18-16(21)19-15(20)14(11-5-3-2-4-6-11)22-13-9-7-12(17)8-10-13/h2-10,14H,1H3,(H2,18,19,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0606 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -4.87026	SlogP: 3.2102	Reactive groups: 0

Topological Properties
Globularity: 0.11589	Sterimol/B1: 3.32973	Sterimol/B2: 3.39588	Sterimol/B3: 4.32966
Sterimol/B4: 6.7585	Sterimol/L: 16.1238

Surface and Volume Properties
Accessible surface: 541.841	Positive charged surface: 314.023	Negative charged surface: 227.818	Volume: 283.875
Hydrophobic surface: 419.327	Hydrophilic surface: 122.514

Pharmacophoric Properties
Hydrogen bond donors: 2	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.