MMsINC Database Search


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MMsINC code: MMs02855676

Type: Neutral
Formula: C₂₀H₂₃NOS

SMILES:

S(C(CC(=O)N1CCCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NOS/c22-20(21-14-8-3-9-15-21)16-19(17-10-4-1-5-11-17)23-18-12-6-2-7-13-18/h1-2,4-7,10-13,19H,3,8-9,14-16H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8017 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -4.87683	SlogP: 5.0181	Reactive groups: 0

Topological Properties
Globularity: 0.0943539	Sterimol/B1: 2.37161	Sterimol/B2: 3.72196	Sterimol/B3: 3.78582
Sterimol/B4: 8.61998	Sterimol/L: 15.6485

Surface and Volume Properties
Accessible surface: 587.474	Positive charged surface: 381.974	Negative charged surface: 205.499	Volume: 330.875
Hydrophobic surface: 547.155	Hydrophilic surface: 40.319

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.