MMsINC Database Search


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MMsINC code: MMs03438113

Type: Neutral
Formula: C₁₅H₁₁N₃OS

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N=C1Nc1ccccc1

InChI:

InChI=1/C15H11N3OS/c19-14-13(10-12-8-4-5-9-16-12)20-15(18-14)17-11-6-2-1-3-7-11/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)=93.6889 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -3.90407	SlogP: 3.164	Reactive groups: 0

Topological Properties
Globularity: 0.00526633	Sterimol/B1: 2.42075	Sterimol/B2: 2.57697	Sterimol/B3: 2.7142
Sterimol/B4: 6.32292	Sterimol/L: 16.6159

Surface and Volume Properties
Accessible surface: 504.111	Positive charged surface: 279.108	Negative charged surface: 225.002	Volume: 255.625
Hydrophobic surface: 384.817	Hydrophilic surface: 119.294

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.