MMsINC Database Search


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MMsINC code: MMs01696336

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S

SMILES:

s1ccc(C)c1C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H14N2O2S/c1-9-7-8-19-13(9)14(18)16-12-5-3-11(4-6-12)15-10(2)17/h3-8H,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0115 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -3.53146	SlogP: 3.26722	Reactive groups: 0

Topological Properties
Globularity: 0.0256744	Sterimol/B1: 2.05076	Sterimol/B2: 2.53132	Sterimol/B3: 3.48629
Sterimol/B4: 6.11254	Sterimol/L: 16.6384

Surface and Volume Properties
Accessible surface: 503.311	Positive charged surface: 271.1	Negative charged surface: 232.211	Volume: 254.625
Hydrophobic surface: 422.786	Hydrophilic surface: 80.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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.