MMsINC Database Search


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MMsINC code: MMs03227384

Type: Neutral
Formula: C₂₁H₂₇N₃O₂S

SMILES:

S=C(NCc1ccc(OC)cc1)N\N=C(\C)/c1ccc(OCCCC)cc1

InChI:

InChI=1/C21H27N3O2S/c1-4-5-14-26-20-12-8-18(9-13-20)16(2)23-24-21(27)22-15-17-6-10-19(25-3)11-7-17/h6-13H,4-5,14-15H2,1-3H3,(H2,22,24,27)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2659 kcal/mol

Physical Properties
Molecular Weight: 385.532 g/mol	logS: -5.86556	SlogP: 4.5288	Reactive groups: 0

Topological Properties
Globularity: 0.0276155	Sterimol/B1: 3.43628	Sterimol/B2: 3.99156	Sterimol/B3: 5.03264
Sterimol/B4: 9.09012	Sterimol/L: 19.3082

Surface and Volume Properties
Accessible surface: 734.103	Positive charged surface: 471.923	Negative charged surface: 262.179	Volume: 389.75
Hydrophobic surface: 589.858	Hydrophilic surface: 144.245

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.