MMsINC Database Search


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MMsINC code: MMs01190349

Type: Neutral
Formula: C₂₀H₂₇N₃O₃S

SMILES:

s1cccc1C(=O)N(Cc1cc(NC(=O)CC)ccc1N(C)C)CCOC

InChI:

InChI=1/C20H27N3O3S/c1-5-19(24)21-16-8-9-17(22(2)3)15(13-16)14-23(10-11-26-4)20(25)18-7-6-12-27-18/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.948 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -3.48086	SlogP: 3.7178	Reactive groups: 0

Topological Properties
Globularity: 0.105037	Sterimol/B1: 4.08645	Sterimol/B2: 4.35477	Sterimol/B3: 4.65196
Sterimol/B4: 6.68684	Sterimol/L: 17.499

Surface and Volume Properties
Accessible surface: 644.119	Positive charged surface: 487.399	Negative charged surface: 156.72	Volume: 377.125
Hydrophobic surface: 559.535	Hydrophilic surface: 84.584

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.