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CHEMDIV-ZINC06748779

MMsINC code: MMs01011150

Type: Neutral
Formula: C₂₄H₂₆N₄OS

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)NCCCN1CCCCC1

InChI:

InChI=1/C24H26N4OS/c29-23(25-12-7-15-27-13-5-2-6-14-27)19-10-11-21-22(16-19)30-24-26-20(17-28(21)24)18-8-3-1-4-9-18/h1,3-4,8-11,16-17H,2,5-7,12-15H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4717 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.565 g/mol	logS: -6.30788	SlogP: 4.6097	Reactive groups: 0

Topological Properties
Globularity: 0.00925083	Sterimol/B1: 3.11784	Sterimol/B2: 3.15273	Sterimol/B3: 3.3201
Sterimol/B4: 7.73113	Sterimol/L: 24.0076

Surface and Volume Properties
Accessible surface: 739.964	Positive charged surface: 460.573	Negative charged surface: 279.39	Volume: 409.25
Hydrophobic surface: 650.888	Hydrophilic surface: 89.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01011151
CHEMDIV-ZINC06748779