MMsINC Database Search


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MMsINC code: MMs02072944

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S1C=C(n2cc(nc12)-c1ccc(cc1)C)CC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C24H24N4OS/c1-18-7-9-19(10-8-18)22-16-28-21(17-30-24(28)25-22)15-23(29)27-13-11-26(12-14-27)20-5-3-2-4-6-20/h2-10,16-17H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.222 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -6.08569	SlogP: 4.50152	Reactive groups: 0

Topological Properties
Globularity: 0.0580608	Sterimol/B1: 2.28861	Sterimol/B2: 3.47256	Sterimol/B3: 4.0951
Sterimol/B4: 11.0389	Sterimol/L: 17.45

Surface and Volume Properties
Accessible surface: 705.873	Positive charged surface: 411.911	Negative charged surface: 293.962	Volume: 403.25
Hydrophobic surface: 629.956	Hydrophilic surface: 75.917

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.