MMsINC Database Search


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MMsINC code: MMs01574248

Type: Neutral
Formula: C₁₈H₂₄N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCCC)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C18H24N4O3S/c1-3-5-11-22-16(24)13-8-6-7-9-14(13)20-18(22)26-12-15(23)21-17(25)19-10-4-2/h6-9H,3-5,10-12H2,1-2H3,(H2,19,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3384 kcal/mol

Physical Properties
Molecular Weight: 376.481 g/mol	logS: -5.10758	SlogP: 2.899	Reactive groups: 0

Topological Properties
Globularity: 0.0223328	Sterimol/B1: 2.10565	Sterimol/B2: 2.53059	Sterimol/B3: 4.2565
Sterimol/B4: 11.893	Sterimol/L: 19.2243

Surface and Volume Properties
Accessible surface: 679.821	Positive charged surface: 459.876	Negative charged surface: 219.945	Volume: 357.125
Hydrophobic surface: 471.591	Hydrophilic surface: 208.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.