MMsINC Database Search


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MMsINC code: MMs03138979

Type: Neutral
Formula: C₂₁H₂₉N₃O₃S

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(CCOC)C(=O)NCC

InChI:

InChI=1/C21H29N3O3S/c1-4-22-21(26)23(12-13-27-3)16-20(25)24(14-18-8-6-5-7-9-18)15-19-11-10-17(2)28-19/h5-11H,4,12-16H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6643 kcal/mol

Physical Properties
Molecular Weight: 403.547 g/mol	logS: -3.69063	SlogP: 3.79602	Reactive groups: 0

Topological Properties
Globularity: 0.234692	Sterimol/B1: 2.08069	Sterimol/B2: 6.43914	Sterimol/B3: 8.45521
Sterimol/B4: 8.47468	Sterimol/L: 15.5454

Surface and Volume Properties
Accessible surface: 716.248	Positive charged surface: 489.865	Negative charged surface: 226.383	Volume: 402.5
Hydrophobic surface: 632.261	Hydrophilic surface: 83.987

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.