MMsINC Database Search


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MMsINC code: MMs01103914

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C18H21N3O2S/c1-2-17(22)19-14-5-7-15(8-6-14)20-9-11-21(12-10-20)18(23)16-4-3-13-24-16/h3-8,13H,2,9-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.275 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.5135	SlogP: 3.059	Reactive groups: 0

Topological Properties
Globularity: 0.0447304	Sterimol/B1: 3.19864	Sterimol/B2: 3.85712	Sterimol/B3: 3.9991
Sterimol/B4: 5.56213	Sterimol/L: 19.2275

Surface and Volume Properties
Accessible surface: 600.191	Positive charged surface: 378.143	Negative charged surface: 222.048	Volume: 326
Hydrophobic surface: 489.337	Hydrophilic surface: 110.854

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.