MMsINC Database Search


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MMsINC code: MMs02004389

Type: Neutral
Formula: C₁₄H₁₂N₄O₂S₃

SMILES:

s1ccnc1NC(=O)CSc1snc(n1)-c1ccc(OC)cc1

InChI:

InChI=1/C14H12N4O2S3/c1-20-10-4-2-9(3-5-10)12-17-14(23-18-12)22-8-11(19)16-13-15-6-7-21-13/h2-7H,8H2,1H3,(H,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6687 kcal/mol

Physical Properties
Molecular Weight: 364.474 g/mol	logS: -6.54833	SlogP: 3.401	Reactive groups: 0

Topological Properties
Globularity: 0.00271513	Sterimol/B1: 2.3749	Sterimol/B2: 2.37765	Sterimol/B3: 2.41616
Sterimol/B4: 5.78227	Sterimol/L: 21.767

Surface and Volume Properties
Accessible surface: 602.579	Positive charged surface: 373.369	Negative charged surface: 229.21	Volume: 305.875
Hydrophobic surface: 431.953	Hydrophilic surface: 170.626

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.