MMsINC Database Search


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MMsINC code: MMs00862627

Type: Neutral
Formula: C₁₈H₁₄N₂O₂S₂

SMILES:

S1C(NC(=O)C(C#N)=C1SCc1ccccc1)c1ccccc1O

InChI:

InChI=1/C18H14N2O2S2/c19-10-14-16(22)20-17(13-8-4-5-9-15(13)21)24-18(14)23-11-12-6-2-1-3-7-12/h1-9,17,21H,11H2,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5127 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -5.96458	SlogP: 4.28428	Reactive groups: 0

Topological Properties
Globularity: 0.0711544	Sterimol/B1: 3.62077	Sterimol/B2: 3.77191	Sterimol/B3: 4.04559
Sterimol/B4: 7.97419	Sterimol/L: 16.5628

Surface and Volume Properties
Accessible surface: 584.778	Positive charged surface: 295.124	Negative charged surface: 289.653	Volume: 317.25
Hydrophobic surface: 371.421	Hydrophilic surface: 213.357

Pharmacophoric Properties
Hydrogen bond donors: 2	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.