MMsINC Database Search


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MMsINC code: MMs00673402

Type: Neutral
Formula: C₂₃H₂₆N₂OS

SMILES:

S=C(N1CCCC1)c1c2c(n(c1)CCOc1cc(C)c(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5498 kcal/mol

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -6.42577	SlogP: 5.37484	Reactive groups: 0

Topological Properties
Globularity: 0.0898573	Sterimol/B1: 2.7505	Sterimol/B2: 3.58752	Sterimol/B3: 5.90998
Sterimol/B4: 8.05096	Sterimol/L: 17.5385

Surface and Volume Properties
Accessible surface: 692.319	Positive charged surface: 431.156	Negative charged surface: 259.131	Volume: 384.75
Hydrophobic surface: 619.875	Hydrophilic surface: 72.444

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.