MMsINC Database Search


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MMsINC code: MMs02359617

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

S(C(=O)Nc1ccccc1CC)c1ccccc1C

InChI:

InChI=1/C16H17NOS/c1-3-13-9-5-6-10-14(13)17-16(18)19-15-11-7-4-8-12(15)2/h4-11H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9018 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -5.29483	SlogP: 4.88159	Reactive groups: 0

Topological Properties
Globularity: 0.118673	Sterimol/B1: 2.52484	Sterimol/B2: 3.32548	Sterimol/B3: 5.08341
Sterimol/B4: 7.2444	Sterimol/L: 14.2955

Surface and Volume Properties
Accessible surface: 513.028	Positive charged surface: 288.462	Negative charged surface: 224.565	Volume: 272.875
Hydrophobic surface: 443.282	Hydrophilic surface: 69.746

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.