MMsINC Database Search


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MMsINC code: MMs01977091

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S₂

SMILES:

s1c2cc(NC(=O)c3cc(OC)ccc3)ccc2nc1SC

InChI:

InChI=1/C16H14N2O2S2/c1-20-12-5-3-4-10(8-12)15(19)17-11-6-7-13-14(9-11)22-16(18-13)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)=71.9556 kcal/mol

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

Topological Properties
Globularity: 0.0105271	Sterimol/B1: 2.35022	Sterimol/B2: 2.93511	Sterimol/B3: 3.24257
Sterimol/B4: 5.56157	Sterimol/L: 19.7306

Surface and Volume Properties
Accessible surface: 564.492	Positive charged surface: 311.167	Negative charged surface: 253.324	Volume: 296.625
Hydrophobic surface: 450.254	Hydrophilic surface: 114.238

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.