MMsINC Database Search


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MMsINC code: MMs00584332

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(=O)C)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C17H16N2O2S/c1-11-4-3-5-14(10-11)16(21)19-17(22)18-15-8-6-13(7-9-15)12(2)20/h3-10H,1-2H3,(H2,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.313 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.60455	SlogP: 3.32442	Reactive groups: 0

Topological Properties
Globularity: 0.0145017	Sterimol/B1: 2.47782	Sterimol/B2: 2.65758	Sterimol/B3: 3.01117
Sterimol/B4: 5.8143	Sterimol/L: 18.4947

Surface and Volume Properties
Accessible surface: 555.021	Positive charged surface: 297.101	Negative charged surface: 257.92	Volume: 295.875
Hydrophobic surface: 405.949	Hydrophilic surface: 149.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.