MMsINC Database Search


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MMsINC code: MMs02800777

Type: Neutral
Formula: C₁₃H₉N₃S₂

SMILES:

s1nnc(-c2ccccc2)c1Sc1ncccc1

InChI:

InChI=1/C13H9N3S2/c1-2-6-10(7-3-1)12-13(18-16-15-12)17-11-8-4-5-9-14-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.084 kcal/mol

Physical Properties
Molecular Weight: 271.368 g/mol	logS: -4.68397	SlogP: 3.7513	Reactive groups: 0

Topological Properties
Globularity: 0.0186362	Sterimol/B1: 2.6159	Sterimol/B2: 2.80855	Sterimol/B3: 2.89768
Sterimol/B4: 6.65033	Sterimol/L: 14.7005

Surface and Volume Properties
Accessible surface: 467.186	Positive charged surface: 253.192	Negative charged surface: 213.994	Volume: 240.5
Hydrophobic surface: 410.447	Hydrophilic surface: 56.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.