MMsINC Database Search


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MMsINC code: MMs01154234

Type: Neutral
Formula: C₂₀H₂₇N₃O₄S

SMILES:

S1CCN(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)NCC(OCC)=O

InChI:

InChI=1/C20H27N3O4S/c1-3-27-17(24)14-21-19(26)22-10-8-20(9-11-22)23(12-13-28-20)18(25)16-6-4-15(2)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=226.79 kcal/mol

Physical Properties
Molecular Weight: 405.519 g/mol	logS: -4.29118	SlogP: 2.24882	Reactive groups: 1

Topological Properties
Globularity: 0.0651815	Sterimol/B1: 3.02172	Sterimol/B2: 4.22879	Sterimol/B3: 4.79869
Sterimol/B4: 7.80454	Sterimol/L: 19.7573

Surface and Volume Properties
Accessible surface: 678.721	Positive charged surface: 462.982	Negative charged surface: 215.739	Volume: 375
Hydrophobic surface: 524.959	Hydrophilic surface: 153.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.