MMsINC Database Search


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MMsINC code: MMs02901207

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S₂

SMILES:

S(=O)(=O)(\C(=C(\SC)/Nc1ccccc1)\C#N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H20N2O2S2/c1-14(2)15-9-11-17(12-10-15)25(22,23)18(13-20)19(24-3)21-16-7-5-4-6-8-16/h4-12,14,21H,1-3H3/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1485 kcal/mol

Physical Properties
Molecular Weight: 372.513 g/mol	logS: -6.68286	SlogP: 4.75148	Reactive groups: 0

Topological Properties
Globularity: 0.0829878	Sterimol/B1: 3.92437	Sterimol/B2: 4.47739	Sterimol/B3: 4.66736
Sterimol/B4: 5.19127	Sterimol/L: 18.0376

Surface and Volume Properties
Accessible surface: 621.621	Positive charged surface: 325.854	Negative charged surface: 295.767	Volume: 349.625
Hydrophobic surface: 446.259	Hydrophilic surface: 175.362

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