MMsINC Database Search


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MMsINC code: MMs01614175

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(\N=C(\NC(C(=O)C)C)/c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18N2O3S/c1-13(14(2)20)18-17(15-9-5-3-6-10-15)19-23(21,22)16-11-7-4-8-12-16/h3-13H,1-2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6117 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -4.33865	SlogP: 2.3892	Reactive groups: 0

Topological Properties
Globularity: 0.136231	Sterimol/B1: 2.33416	Sterimol/B2: 3.62541	Sterimol/B3: 5.54804
Sterimol/B4: 7.62753	Sterimol/L: 14.4048

Surface and Volume Properties
Accessible surface: 572.497	Positive charged surface: 299.085	Negative charged surface: 273.412	Volume: 307.125
Hydrophobic surface: 472.703	Hydrophilic surface: 99.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.