MMsINC Database Search


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MMsINC code: MMs00663468

Type: Neutral
Formula: C₁₉H₁₅N₅O₂S

SMILES:

S(Cc1onc(n1)-c1ccccc1)C=1NC(=O)C(c2ccccc2)=C(N=1)N

InChI:

InChI=1/C19H15N5O2S/c20-16-15(12-7-3-1-4-8-12)18(25)23-19(22-16)27-11-14-21-17(24-26-14)13-9-5-2-6-10-13/h1-10H,11H2,(H3,20,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0478 kcal/mol

Physical Properties
Molecular Weight: 377.428 g/mol	logS: -7.1048	SlogP: 3.0495	Reactive groups: 0

Topological Properties
Globularity: 0.0338458	Sterimol/B1: 2.99334	Sterimol/B2: 3.86658	Sterimol/B3: 4.12805
Sterimol/B4: 4.874	Sterimol/L: 21.5516

Surface and Volume Properties
Accessible surface: 642.353	Positive charged surface: 346.861	Negative charged surface: 295.491	Volume: 337.625
Hydrophobic surface: 416.142	Hydrophilic surface: 226.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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.