MMsINC Database Search


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MMsINC code: MMs02010422

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S₃

SMILES:

s1ccnc1NC(=O)CSCC(=O)\N=C\1/Sc2c(N/1C)cccc2

InChI:

InChI=1/C15H14N4O2S3/c1-19-10-4-2-3-5-11(10)24-15(19)18-13(21)9-22-8-12(20)17-14-16-6-7-23-14/h2-7H,8-9H2,1H3,(H,16,17,20)/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7738 kcal/mol

Physical Properties
Molecular Weight: 378.501 g/mol	logS: -5.05323	SlogP: 2.9395	Reactive groups: 0

Topological Properties
Globularity: 0.00374731	Sterimol/B1: 1.969	Sterimol/B2: 2.38132	Sterimol/B3: 2.51256
Sterimol/B4: 7.18399	Sterimol/L: 21.9414

Surface and Volume Properties
Accessible surface: 616.596	Positive charged surface: 375.185	Negative charged surface: 241.412	Volume: 324.125
Hydrophobic surface: 441.548	Hydrophilic surface: 175.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.