MMsINC Database Search


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MMsINC code: MMs00638628

Type: Neutral
Formula: C₂₃H₂₆N₂OS

SMILES:

S=C(N1CCCCC1)c1c2c(n(c1)CCOc1ccccc1C)cccc2

InChI:

InChI=1/C23H26N2OS/c1-18-9-3-6-12-22(18)26-16-15-25-17-20(19-10-4-5-11-21(19)25)23(27)24-13-7-2-8-14-24/h3-6,9-12,17H,2,7-8,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0972 kcal/mol

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -5.84017	SlogP: 5.45652	Reactive groups: 0

Topological Properties
Globularity: 0.111002	Sterimol/B1: 2.83349	Sterimol/B2: 5.38324	Sterimol/B3: 6.02959
Sterimol/B4: 6.83879	Sterimol/L: 16.4456

Surface and Volume Properties
Accessible surface: 676.122	Positive charged surface: 421.03	Negative charged surface: 252.741	Volume: 384.625
Hydrophobic surface: 610.962	Hydrophilic surface: 65.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.