MMsINC Database Search


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MMsINC code: MMs01000533

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S₂

SMILES:

S1C(NC(=O)C(C#N)=C1SCc1ccccc1)c1cc(O)c(O)cc1

InChI:

InChI=1/C18H14N2O3S2/c19-9-13-16(23)20-17(12-6-7-14(21)15(22)8-12)25-18(13)24-10-11-4-2-1-3-5-11/h1-8,17,21-22H,10H2,(H,20,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1452 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -5.60263	SlogP: 3.98988	Reactive groups: 0

Topological Properties
Globularity: 0.0704549	Sterimol/B1: 3.57306	Sterimol/B2: 3.61875	Sterimol/B3: 3.73956
Sterimol/B4: 8.43088	Sterimol/L: 17.0922

Surface and Volume Properties
Accessible surface: 607.723	Positive charged surface: 314.704	Negative charged surface: 293.019	Volume: 323.75
Hydrophobic surface: 333.352	Hydrophilic surface: 274.371

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.