MMsINC Database Search


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MMsINC code: MMs00987423

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

s1cc(c2CCCCc12)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5059 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -4.04147	SlogP: 3.82324	Reactive groups: 0

Topological Properties
Globularity: 0.0550552	Sterimol/B1: 3.61008	Sterimol/B2: 3.6754	Sterimol/B3: 4.1755
Sterimol/B4: 4.33892	Sterimol/L: 16.4378

Surface and Volume Properties
Accessible surface: 520.007	Positive charged surface: 310.566	Negative charged surface: 209.441	Volume: 267.75
Hydrophobic surface: 481.236	Hydrophilic surface: 38.771

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.