MMsINC Database Search


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MMsINC code: MMs03204922

Type: Neutral
Formula: C₁₇H₁₂N₄OS

SMILES:

s1cc(nc1)-c1[nH]c2cc(NC(=O)c3ccccc3)ccc2n1

InChI:

InChI=1/C17H12N4OS/c22-17(11-4-2-1-3-5-11)19-12-6-7-13-14(8-12)21-16(20-13)15-9-23-10-18-15/h1-10H,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2399 kcal/mol

Physical Properties
Molecular Weight: 320.376 g/mol	logS: -5.29866	SlogP: 3.9387	Reactive groups: 0

Topological Properties
Globularity: 0.0104688	Sterimol/B1: 2.51649	Sterimol/B2: 2.88176	Sterimol/B3: 3.80912
Sterimol/B4: 5.77954	Sterimol/L: 19.1668

Surface and Volume Properties
Accessible surface: 558.965	Positive charged surface: 300.312	Negative charged surface: 258.653	Volume: 289
Hydrophobic surface: 429.902	Hydrophilic surface: 129.063

Pharmacophoric Properties
Hydrogen bond donors: 3	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.