MMsINC Database Search


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MMsINC code: MMs03845738

Type: Neutral
Formula: C₁₅H₂₄N₂OS

SMILES:

S=C(Nc1ccc(cc1)CCCC)NCCOCC

InChI:

InChI=1/C15H24N2OS/c1-3-5-6-13-7-9-14(10-8-13)17-15(19)16-11-12-18-4-2/h7-10H,3-6,11-12H2,1-2H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6512 kcal/mol

Physical Properties
Molecular Weight: 280.436 g/mol	logS: -5.13426	SlogP: 3.35207	Reactive groups: 0

Topological Properties
Globularity: 0.0400201	Sterimol/B1: 2.5984	Sterimol/B2: 3.6543	Sterimol/B3: 4.1524
Sterimol/B4: 5.92996	Sterimol/L: 19.5427

Surface and Volume Properties
Accessible surface: 600.219	Positive charged surface: 432.488	Negative charged surface: 167.731	Volume: 293.5
Hydrophobic surface: 462.334	Hydrophilic surface: 137.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.