MMsINC Database Search


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MMsINC code: MMs01708463

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S1CC(=O)N(C1)CC(=O)Nc1ccccc1C(=O)NC1CCCC1

InChI:

InChI=1/C17H21N3O3S/c21-15(9-20-11-24-10-16(20)22)19-14-8-4-3-7-13(14)17(23)18-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,18,23)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8335 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.60182	SlogP: 1.8304	Reactive groups: 0

Topological Properties
Globularity: 0.0475787	Sterimol/B1: 2.46074	Sterimol/B2: 3.64936	Sterimol/B3: 3.75557
Sterimol/B4: 8.22792	Sterimol/L: 17.5428

Surface and Volume Properties
Accessible surface: 606.334	Positive charged surface: 401.252	Negative charged surface: 205.081	Volume: 322.25
Hydrophobic surface: 456.434	Hydrophilic surface: 149.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.