MMsINC Database Search


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MMsINC code: MMs02771078

Type: Neutral
Formula: C₂₅H₂₄N₂OS

SMILES:

S=C(N1CCCC1)c1c2c(n(c1)CCOc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C25H24N2OS/c29-25(26-14-5-6-15-26)22-18-27(23-12-4-3-11-21(22)23)16-17-28-24-13-7-9-19-8-1-2-10-20(19)24/h1-4,7-13,18H,5-6,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8148 kcal/mol

Physical Properties
Molecular Weight: 400.546 g/mol	logS: -7.35581	SlogP: 5.9112	Reactive groups: 0

Topological Properties
Globularity: 0.0941267	Sterimol/B1: 4.11568	Sterimol/B2: 4.78382	Sterimol/B3: 4.92344
Sterimol/B4: 6.6269	Sterimol/L: 18.494

Surface and Volume Properties
Accessible surface: 709.713	Positive charged surface: 416.165	Negative charged surface: 280.048	Volume: 400.5
Hydrophobic surface: 640.496	Hydrophilic surface: 69.217

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: 0

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Ions/Tautomers related molecules: no related molecules available.