MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01489413

Type: Neutral
Formula: C₁₈H₂₄N₄O₃S

SMILES:

S(C(C(=O)NC(=O)NCC)C)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C18H24N4O3S/c1-4-6-11-22-16(24)13-9-7-8-10-14(13)20-18(22)26-12(3)15(23)21-17(25)19-5-2/h7-10,12H,4-6,11H2,1-3H3,(H2,19,21,23,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8675 kcal/mol

Physical Properties
Molecular Weight: 376.481 g/mol	logS: -5.23302	SlogP: 2.8974	Reactive groups: 0

Topological Properties
Globularity: 0.0401148	Sterimol/B1: 2.5247	Sterimol/B2: 2.80454	Sterimol/B3: 4.29813
Sterimol/B4: 11.8349	Sterimol/L: 17.8131

Surface and Volume Properties
Accessible surface: 665.314	Positive charged surface: 440.507	Negative charged surface: 224.807	Volume: 354.125
Hydrophobic surface: 453.576	Hydrophilic surface: 211.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.