MMsINC Database Search


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MMsINC code: MMs02112461

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(CCNC(=O)Cc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C17H19NOS/c1-14-7-9-15(10-8-14)13-17(19)18-11-12-20-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2825 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.88214	SlogP: 3.44599	Reactive groups: 0

Topological Properties
Globularity: 0.0286541	Sterimol/B1: 3.27779	Sterimol/B2: 3.61756	Sterimol/B3: 3.61822
Sterimol/B4: 4.61797	Sterimol/L: 19.9096

Surface and Volume Properties
Accessible surface: 576.491	Positive charged surface: 342.553	Negative charged surface: 233.939	Volume: 291.25
Hydrophobic surface: 499.385	Hydrophilic surface: 77.106

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