MMsINC Database Search


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MMsINC code: MMs00730505

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

s1cc(cc1C)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C15H17NOS/c1-12-10-14(11-18-12)15(17)16-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5136 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -3.52929	SlogP: 3.41909	Reactive groups: 0

Topological Properties
Globularity: 0.0425949	Sterimol/B1: 3.61778	Sterimol/B2: 3.61902	Sterimol/B3: 3.94327
Sterimol/B4: 4.15824	Sterimol/L: 17.7598

Surface and Volume Properties
Accessible surface: 522.606	Positive charged surface: 289.476	Negative charged surface: 233.13	Volume: 261.5
Hydrophobic surface: 476.495	Hydrophilic surface: 46.111

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.