MMsINC Database Search


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MMsINC code: MMs01048942

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(CC(=O)NC)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C17H21N3O3S/c1-18-16(21)12-24-15-10-20(14-5-3-2-4-13(14)15)11-17(22)19-6-8-23-9-7-19/h2-5,10H,6-9,11-12H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5984 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.12082	SlogP: 1.6046	Reactive groups: 0

Topological Properties
Globularity: 0.0639583	Sterimol/B1: 2.55367	Sterimol/B2: 3.60097	Sterimol/B3: 3.66476
Sterimol/B4: 10.1269	Sterimol/L: 16.0482

Surface and Volume Properties
Accessible surface: 611.218	Positive charged surface: 440.099	Negative charged surface: 164.933	Volume: 327.125
Hydrophobic surface: 479.929	Hydrophilic surface: 131.289

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.