MMsINC Database Search


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MMsINC code: MMs02602611

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S(CCC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C17H18N2O2S/c20-16(18-14-7-3-1-4-8-14)11-12-22-13-17(21)19-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2248 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.4572	SlogP: 3.3871	Reactive groups: 0

Topological Properties
Globularity: 0.0166239	Sterimol/B1: 2.73889	Sterimol/B2: 2.91996	Sterimol/B3: 2.97088
Sterimol/B4: 4.3577	Sterimol/L: 21.351

Surface and Volume Properties
Accessible surface: 607.507	Positive charged surface: 361.559	Negative charged surface: 245.948	Volume: 303.875
Hydrophobic surface: 489.578	Hydrophilic surface: 117.929

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.