MMsINC Database Search


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MMsINC code: MMs01968286

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(CCN1c2c(cccc2)C(NC(=O)C)C1=O)c1ccccc1

InChI:

InChI=1/C18H18N2O4S/c1-13(21)19-17-15-9-5-6-10-16(15)20(18(17)22)11-12-25(23,24)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2231 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.71834	SlogP: 1.7798	Reactive groups: 0

Topological Properties
Globularity: 0.0728811	Sterimol/B1: 2.42236	Sterimol/B2: 3.57742	Sterimol/B3: 4.14964
Sterimol/B4: 8.49364	Sterimol/L: 16.9344

Surface and Volume Properties
Accessible surface: 597.674	Positive charged surface: 320.721	Negative charged surface: 276.953	Volume: 324.25
Hydrophobic surface: 465.217	Hydrophilic surface: 132.457

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.