MMsINC Database Search


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MMsINC code: MMs00226593

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S1C(C)C(=O)N(C12c1c(NC2=O)cccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O2S/c1-11-7-9-13(10-8-11)20-16(21)12(2)23-18(20)14-5-3-4-6-15(14)19-17(18)22/h3-10,12H,1-2H3,(H,19,22)/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.636 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.59762	SlogP: 3.57992	Reactive groups: 0

Topological Properties
Globularity: 0.310862	Sterimol/B1: 2.95258	Sterimol/B2: 4.08776	Sterimol/B3: 4.98967
Sterimol/B4: 7.99105	Sterimol/L: 13.3026

Surface and Volume Properties
Accessible surface: 524.838	Positive charged surface: 298.182	Negative charged surface: 226.656	Volume: 299.25
Hydrophobic surface: 387.236	Hydrophilic surface: 137.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.