MMsINC Database Search


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MMsINC code: MMs01653677

Type: Neutral
Formula: C₁₈H₂₄N₄O₂S

SMILES:

S=C(NCCc1ccccc1)NN1C(=O)C2(NC1=O)CCC(CC2)C

InChI:

InChI=1/C18H24N4O2S/c1-13-7-10-18(11-8-13)15(23)22(17(24)20-18)21-16(25)19-12-9-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,24)(H2,19,21,25)/t13-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8386 kcal/mol

Physical Properties
Molecular Weight: 360.482 g/mol	logS: -5.011	SlogP: 2.10887	Reactive groups: 0

Topological Properties
Globularity: 0.0641842	Sterimol/B1: 2.45277	Sterimol/B2: 3.66654	Sterimol/B3: 4.16569
Sterimol/B4: 8.69983	Sterimol/L: 18.079

Surface and Volume Properties
Accessible surface: 618.371	Positive charged surface: 361.746	Negative charged surface: 256.626	Volume: 342.875
Hydrophobic surface: 424.309	Hydrophilic surface: 194.062

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.