MMsINC Database Search


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MMsINC code: MMs03580672

Type: Neutral
Formula: C₁₄H₁₂N₄O₂S₂

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)CSc1ncccn1

InChI:

InChI=1/C14H12N4O2S2/c1-20-9-3-4-10-11(7-9)22-14(17-10)18-12(19)8-21-13-15-5-2-6-16-13/h2-7H,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7027 kcal/mol

Physical Properties
Molecular Weight: 332.408 g/mol	logS: -5.24454	SlogP: 2.8257	Reactive groups: 0

Topological Properties
Globularity: 0.00318135	Sterimol/B1: 2.37614	Sterimol/B2: 2.37621	Sterimol/B3: 3.06002
Sterimol/B4: 5.20476	Sterimol/L: 20.6878

Surface and Volume Properties
Accessible surface: 570.413	Positive charged surface: 368.736	Negative charged surface: 201.677	Volume: 285.625
Hydrophobic surface: 416.058	Hydrophilic surface: 154.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.