MMsINC Database Search


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MMsINC code: MMs02458609

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

SC1(N(C)C(=O)C2N(c3c(cccc3)C2(C)C)C1=O)C

InChI:

InChI=1/C15H18N2O2S/c1-14(2)9-7-5-6-8-10(9)17-11(14)12(18)16(4)15(3,20)13(17)19/h5-8,11,20H,1-4H3/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.88 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.65544	SlogP: 1.7974	Reactive groups: 1

Topological Properties
Globularity: 0.140357	Sterimol/B1: 2.34587	Sterimol/B2: 3.07361	Sterimol/B3: 4.40252
Sterimol/B4: 7.13383	Sterimol/L: 12.5034

Surface and Volume Properties
Accessible surface: 472.89	Positive charged surface: 290.5	Negative charged surface: 182.391	Volume: 269.125
Hydrophobic surface: 347.573	Hydrophilic surface: 125.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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.