MMsINC Database Search


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MMsINC code: MMs02450133

Type: Neutral
Formula: C₁₃H₁₁N₃OS

SMILES:

S(=O)(C(N=[N+]=[N-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C13H11N3OS/c14-16-15-13(11-7-3-1-4-8-11)18(17)12-9-5-2-6-10-12/h1-10,13H/t13-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1592 kcal/mol

Physical Properties
Molecular Weight: 257.317 g/mol	logS: -3.4898	SlogP: 3.8988	Reactive groups: 1

Topological Properties
Globularity: 0.0901484	Sterimol/B1: 3.34996	Sterimol/B2: 3.56859	Sterimol/B3: 3.709
Sterimol/B4: 5.40633	Sterimol/L: 14.5236

Surface and Volume Properties
Accessible surface: 466.728	Positive charged surface: 220.461	Negative charged surface: 246.267	Volume: 234
Hydrophobic surface: 359.844	Hydrophilic surface: 106.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.