MMsINC Database Search


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MMsINC code: MMs02613605

Type: Neutral
Formula: C₂₄H₂₂N₄OS

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(N2CCC(O)CC2)c1)-c1ccccc1

InChI:

InChI=1/C24H22N4OS/c29-20-8-10-28(11-9-20)23-14-21(26-24(27-23)17-5-2-1-3-6-17)18-13-19(16-25-15-18)22-7-4-12-30-22/h1-7,12-16,20,29H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.458 kcal/mol

Physical Properties
Molecular Weight: 414.533 g/mol	logS: -6.74788	SlogP: 4.8952	Reactive groups: 0

Topological Properties
Globularity: 0.0155235	Sterimol/B1: 2.55682	Sterimol/B2: 2.90722	Sterimol/B3: 3.3225
Sterimol/B4: 11.1536	Sterimol/L: 19.1154

Surface and Volume Properties
Accessible surface: 687.212	Positive charged surface: 403.044	Negative charged surface: 273.097	Volume: 396.25
Hydrophobic surface: 584.659	Hydrophilic surface: 102.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.