MMsINC Database Search


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MMsINC code: MMs00204321

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

s1cccc1C(=O)NC1CCC(CC1)c1ccccc1

InChI:

InChI=1/C17H19NOS/c19-17(16-7-4-12-20-16)18-15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-7,12,14-15H,8-11H2,(H,18,19)/t14-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0427 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.31098	SlogP: 4.2043	Reactive groups: 0

Topological Properties
Globularity: 0.0484122	Sterimol/B1: 3.23844	Sterimol/B2: 3.49036	Sterimol/B3: 3.59509
Sterimol/B4: 4.13527	Sterimol/L: 17.9181

Surface and Volume Properties
Accessible surface: 541.858	Positive charged surface: 303.377	Negative charged surface: 238.481	Volume: 284.875
Hydrophobic surface: 502.018	Hydrophilic surface: 39.84

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.