MMsINC Database Search


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MMsINC code: MMs03438105

Type: Neutral
Formula: C₁₅H₁₁N₃OS

SMILES:

S1\C(=C/c2ccncc2)\C(=O)N=C1Nc1ccccc1

InChI:

InChI=1/C15H11N3OS/c19-14-13(10-11-6-8-16-9-7-11)20-15(18-14)17-12-4-2-1-3-5-12/h1-10H,(H,17,18,19)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9609 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -3.75115	SlogP: 3.164	Reactive groups: 0

Topological Properties
Globularity: 0.0235022	Sterimol/B1: 2.58158	Sterimol/B2: 2.86892	Sterimol/B3: 3.20158
Sterimol/B4: 6.14034	Sterimol/L: 16.1674

Surface and Volume Properties
Accessible surface: 499.038	Positive charged surface: 289.109	Negative charged surface: 209.93	Volume: 257.625
Hydrophobic surface: 374.886	Hydrophilic surface: 124.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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.