MMsINC Database Search


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MMsINC code: MMs00985168

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NC(C)C

InChI:

InChI=1/C17H22N2O3S/c1-11(2)18-16(20)10-23(21)9-15-13(4)22-17(19-15)14-7-5-6-12(3)8-14/h5-8,11H,9-10H2,1-4H3,(H,18,20)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4352 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.8865	SlogP: 2.99814	Reactive groups: 0

Topological Properties
Globularity: 0.0392929	Sterimol/B1: 2.50932	Sterimol/B2: 4.90717	Sterimol/B3: 5.10056
Sterimol/B4: 5.45511	Sterimol/L: 19.7447

Surface and Volume Properties
Accessible surface: 637.566	Positive charged surface: 412.693	Negative charged surface: 224.872	Volume: 320.75
Hydrophobic surface: 499.567	Hydrophilic surface: 137.999

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.