MMsINC Database Search


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MMsINC code: MMs00612368

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

s1cccc1CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C16H17NOS/c18-16(11-13-7-4-10-19-13)17-15-9-3-6-12-5-1-2-8-14(12)15/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8548 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -4.06791	SlogP: 3.57984	Reactive groups: 0

Topological Properties
Globularity: 0.0594425	Sterimol/B1: 2.51156	Sterimol/B2: 3.28694	Sterimol/B3: 3.37578
Sterimol/B4: 7.5473	Sterimol/L: 14.5196

Surface and Volume Properties
Accessible surface: 506.056	Positive charged surface: 292.3	Negative charged surface: 213.755	Volume: 265.25
Hydrophobic surface: 472.515	Hydrophilic surface: 33.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.