MMsINC Database Search


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MMsINC code: MMs00978455

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(CC(=O)NCc1oc(cc1)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C18H18N2O3S/c1-12-7-8-13(23-12)10-19-17(21)11-24-16-9-18(22)20(2)15-6-4-3-5-14(15)16/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2681 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.17206	SlogP: 3.22132	Reactive groups: 0

Topological Properties
Globularity: 0.0233948	Sterimol/B1: 2.40021	Sterimol/B2: 3.81266	Sterimol/B3: 5.00864
Sterimol/B4: 6.1888	Sterimol/L: 19.2708

Surface and Volume Properties
Accessible surface: 616.951	Positive charged surface: 369.105	Negative charged surface: 247.846	Volume: 320.625
Hydrophobic surface: 479.274	Hydrophilic surface: 137.677

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.