MMsINC Database Search


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MMsINC code: MMs00638687

Type: Neutral
Formula: C₂₅H₃₀N₂OS

SMILES:

S=C(N1CCCC1)c1c2c(n(c1)CCOc1cc(ccc1C(C)C)C)cccc2

InChI:

InChI=1/C25H30N2OS/c1-18(2)20-11-10-19(3)16-24(20)28-15-14-27-17-22(21-8-4-5-9-23(21)27)25(29)26-12-6-7-13-26/h4-5,8-11,16-18H,6-7,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2163 kcal/mol

Physical Properties
Molecular Weight: 406.594 g/mol	logS: -7.14276	SlogP: 6.18982	Reactive groups: 0

Topological Properties
Globularity: 0.133527	Sterimol/B1: 2.41008	Sterimol/B2: 2.49663	Sterimol/B3: 7.13439
Sterimol/B4: 8.80481	Sterimol/L: 17.1865

Surface and Volume Properties
Accessible surface: 743.505	Positive charged surface: 480.621	Negative charged surface: 260.821	Volume: 420.125
Hydrophobic surface: 636.914	Hydrophilic surface: 106.591

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.