MMsINC Database Search


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MMsINC code: MMs00963621

Type: Neutral
Formula: C₂₂H₂₆N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NC1CCCC1)Cc1ccc(cc1)C

InChI:

InChI=1/C22H26N2OS/c1-16-6-8-17(9-7-16)15-24-12-13-26-21-11-10-18(14-20(21)24)22(25)23-19-4-2-3-5-19/h6-11,14,19H,2-5,12-13,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.823 kcal/mol

Physical Properties
Molecular Weight: 366.529 g/mol	logS: -5.8264	SlogP: 5.04612	Reactive groups: 0

Topological Properties
Globularity: 0.0401072	Sterimol/B1: 2.36565	Sterimol/B2: 3.03915	Sterimol/B3: 3.95475
Sterimol/B4: 8.62621	Sterimol/L: 19.1971

Surface and Volume Properties
Accessible surface: 662.479	Positive charged surface: 428.246	Negative charged surface: 234.233	Volume: 367.875
Hydrophobic surface: 578.601	Hydrophilic surface: 83.878

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.