MMsINC Database Search


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MMsINC code: MMs00844098

Type: Neutral
Formula: C₁₆H₁₇FN₂OS

SMILES:

S(Cc1cc(F)ccc1)c1ncccc1C(=O)NC(C)C

InChI:

InChI=1/C16H17FN2OS/c1-11(2)19-15(20)14-7-4-8-18-16(14)21-10-12-5-3-6-13(17)9-12/h3-9,11H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5894 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -4.32283	SlogP: 3.9176	Reactive groups: 0

Topological Properties
Globularity: 0.0715409	Sterimol/B1: 3.03267	Sterimol/B2: 3.15205	Sterimol/B3: 4.51302
Sterimol/B4: 7.86717	Sterimol/L: 15.5166

Surface and Volume Properties
Accessible surface: 562.273	Positive charged surface: 343.819	Negative charged surface: 218.454	Volume: 286.75
Hydrophobic surface: 458.62	Hydrophilic surface: 103.653

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