MMsINC Database Search


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MMsINC code: MMs00620996

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S=C(Nc1cc(ccc1)C(=O)C)NC(=O)Cc1ccccc1

InChI:

InChI=1/C17H16N2O2S/c1-12(20)14-8-5-9-15(11-14)18-17(22)19-16(21)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H2,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.956 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.1921	SlogP: 2.94487	Reactive groups: 0

Topological Properties
Globularity: 0.0423362	Sterimol/B1: 2.55338	Sterimol/B2: 3.5563	Sterimol/B3: 3.80695
Sterimol/B4: 7.14774	Sterimol/L: 16.7333

Surface and Volume Properties
Accessible surface: 567.622	Positive charged surface: 324.089	Negative charged surface: 243.533	Volume: 294.25
Hydrophobic surface: 422.608	Hydrophilic surface: 145.014

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.