MMsINC Database Search


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MMsINC code: MMs00059591

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S₂

SMILES:

s1c2cc(NC(=O)c3ccccc3OC)ccc2nc1SC

InChI:

InChI=1/C16H14N2O2S2/c1-20-13-6-4-3-5-11(13)15(19)17-10-7-8-12-14(9-10)22-16(18-12)21-2/h3-9H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1406 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -5.7135	SlogP: 4.2791	Reactive groups: 0

Topological Properties
Globularity: 0.0153876	Sterimol/B1: 2.30082	Sterimol/B2: 2.44509	Sterimol/B3: 3.70684
Sterimol/B4: 7.3533	Sterimol/L: 18.364

Surface and Volume Properties
Accessible surface: 570.008	Positive charged surface: 318.109	Negative charged surface: 251.899	Volume: 297
Hydrophobic surface: 467.849	Hydrophilic surface: 102.159

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.