MMsINC Database Search


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MMsINC code: MMs00127100

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(CCC(=O)NCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NOS/c19-17(12-14-20-16-9-5-2-6-10-16)18-13-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0611 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.29014	SlogP: 3.52767	Reactive groups: 0

Topological Properties
Globularity: 0.0297394	Sterimol/B1: 3.12454	Sterimol/B2: 3.61717	Sterimol/B3: 3.61834
Sterimol/B4: 5.05742	Sterimol/L: 19.6626

Surface and Volume Properties
Accessible surface: 579.815	Positive charged surface: 336.667	Negative charged surface: 243.147	Volume: 293
Hydrophobic surface: 496.654	Hydrophilic surface: 83.161

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.