MMsINC Database Search


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MMsINC code: MMs00087189

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

S1CCC(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2)C1=O

InChI:

InChI=1/C20H16N2O2S/c23-19(22-17-10-11-25-20(17)24)15-12-18(13-6-2-1-3-7-13)21-16-9-5-4-8-14(15)16/h1-9,12,17H,10-11H2,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2982 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -6.24453	SlogP: 3.6637	Reactive groups: 0

Topological Properties
Globularity: 0.0309945	Sterimol/B1: 2.45134	Sterimol/B2: 3.37595	Sterimol/B3: 3.99509
Sterimol/B4: 10.8671	Sterimol/L: 15.3175

Surface and Volume Properties
Accessible surface: 594.709	Positive charged surface: 303.991	Negative charged surface: 279.646	Volume: 322.25
Hydrophobic surface: 459.798	Hydrophilic surface: 134.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.