MMsINC Database Search


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MMsINC code: MMs00594710

Type: Neutral
Formula: C₂₀H₂₃NOS

SMILES:

S(C(C(=O)N1CC(CCC1)C)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5651 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -5.19668	SlogP: 4.874	Reactive groups: 0

Topological Properties
Globularity: 0.216779	Sterimol/B1: 2.29855	Sterimol/B2: 2.4337	Sterimol/B3: 5.43276
Sterimol/B4: 10.5005	Sterimol/L: 13.9093

Surface and Volume Properties
Accessible surface: 562.835	Positive charged surface: 340.047	Negative charged surface: 222.788	Volume: 330.5
Hydrophobic surface: 500.739	Hydrophilic surface: 62.096

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.