MMsINC Database Search


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MMsINC code: MMs01191958

Type: Neutral
Formula: C₂₁H₂₉N₃O₃S

SMILES:

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

InChI:

InChI=1/C21H29N3O3S/c1-15(2)20(25)22-17-8-9-18(23(3)4)16(13-17)14-24(10-11-27-5)21(26)19-7-6-12-28-19/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.493 kcal/mol

Physical Properties
Molecular Weight: 403.547 g/mol	logS: -3.68263	SlogP: 3.9638	Reactive groups: 0

Topological Properties
Globularity: 0.127952	Sterimol/B1: 4.03065	Sterimol/B2: 4.29727	Sterimol/B3: 5.09245
Sterimol/B4: 7.55953	Sterimol/L: 17.2452

Surface and Volume Properties
Accessible surface: 664.19	Positive charged surface: 489.385	Negative charged surface: 174.805	Volume: 394.625
Hydrophobic surface: 569.388	Hydrophilic surface: 94.802

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.