MMsINC Database Search


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MMsINC code: MMs02810421

Type: Neutral
Formula: C₂₀H₂₃NOS

SMILES:

S(C(C(=O)N1CCCCC1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NOS/c1-16-10-8-9-15-21(16)20(22)19(17-11-4-2-5-12-17)23-18-13-6-3-7-14-18/h2-7,11-14,16,19H,8-10,15H2,1H3/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.115 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -5.32212	SlogP: 5.0165	Reactive groups: 0

Topological Properties
Globularity: 0.218521	Sterimol/B1: 1.969	Sterimol/B2: 4.08337	Sterimol/B3: 6.15404
Sterimol/B4: 6.70627	Sterimol/L: 14.6579

Surface and Volume Properties
Accessible surface: 566.306	Positive charged surface: 354.906	Negative charged surface: 211.4	Volume: 330.5
Hydrophobic surface: 510.285	Hydrophilic surface: 56.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.