MMsINC Database Search


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MMsINC code: MMs02770003

Type: Neutral
Formula: C₂₆H₃₂N₂OS

SMILES:

S=C(N1CCCCC1)c1c2c(n(c1)CCOc1cc(ccc1C(C)C)C)cccc2

InChI:

InChI=1/C26H32N2OS/c1-19(2)21-12-11-20(3)17-25(21)29-16-15-28-18-23(22-9-5-6-10-24(22)28)26(30)27-13-7-4-8-14-27/h5-6,9-12,17-19H,4,7-8,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5969 kcal/mol

Physical Properties
Molecular Weight: 420.621 g/mol	logS: -7.34453	SlogP: 6.57992	Reactive groups: 0

Topological Properties
Globularity: 0.138726	Sterimol/B1: 2.39245	Sterimol/B2: 3.0712	Sterimol/B3: 7.80227
Sterimol/B4: 9.00111	Sterimol/L: 16.9834

Surface and Volume Properties
Accessible surface: 754.146	Positive charged surface: 488.974	Negative charged surface: 262.821	Volume: 436.875
Hydrophobic surface: 649.543	Hydrophilic surface: 104.603

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.