MMsINC Database Search


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MMsINC code: MMs03198262

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

S1CCN(C(=O)CCc2ccccc2)C12CCN(CC2)C(=O)NCC

InChI:

InChI=1/C19H27N3O2S/c1-2-20-18(24)21-12-10-19(11-13-21)22(14-15-25-19)17(23)9-8-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.363 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -3.35248	SlogP: 2.71617	Reactive groups: 0

Topological Properties
Globularity: 0.110035	Sterimol/B1: 2.19003	Sterimol/B2: 2.81907	Sterimol/B3: 4.87719
Sterimol/B4: 9.69881	Sterimol/L: 16.9139

Surface and Volume Properties
Accessible surface: 625.523	Positive charged surface: 438.602	Negative charged surface: 186.921	Volume: 351
Hydrophobic surface: 525.225	Hydrophilic surface: 100.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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.