MMsINC Database Search


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MMsINC code: MMs01121522

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CC)c1ccccc1C

InChI:

InChI=1/C17H19NOS/c1-3-16(19)18-10-8-15-14(9-11-20-15)17(18)13-7-5-4-6-12(13)2/h4-7,9,11,17H,3,8,10H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9396 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.86651	SlogP: 4.03609	Reactive groups: 0

Topological Properties
Globularity: 0.237626	Sterimol/B1: 3.49543	Sterimol/B2: 3.75027	Sterimol/B3: 5.2194
Sterimol/B4: 6.5692	Sterimol/L: 12.3076

Surface and Volume Properties
Accessible surface: 491.204	Positive charged surface: 293.41	Negative charged surface: 197.794	Volume: 283.625
Hydrophobic surface: 454.717	Hydrophilic surface: 36.487

Pharmacophoric Properties
Hydrogen bond donors: 0	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.