MMsINC Database Search


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MMsINC code: MMs00653932

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

s1cc(c2c1cccc2)C(=O)N1CCCCCC1

InChI:

InChI=1/C15H17NOS/c17-15(16-9-5-1-2-6-10-16)13-11-18-14-8-4-3-7-12(13)14/h3-4,7-8,11H,1-2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7046 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -3.88137	SlogP: 3.9175	Reactive groups: 0

Topological Properties
Globularity: 0.144049	Sterimol/B1: 2.53615	Sterimol/B2: 3.83688	Sterimol/B3: 4.20362
Sterimol/B4: 6.5111	Sterimol/L: 13.0017

Surface and Volume Properties
Accessible surface: 463.169	Positive charged surface: 273.811	Negative charged surface: 184.18	Volume: 253.5
Hydrophobic surface: 439.594	Hydrophilic surface: 23.575

Pharmacophoric Properties
Hydrogen bond donors: 0	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.