MMsINC Database Search


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MMsINC code: MMs00120781

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1cc(NC(=O)c2cccnc2)ccc1

InChI:

InChI=1/C17H13N3O2S/c21-16(12-4-2-8-18-11-12)19-13-5-1-6-14(10-13)20-17(22)15-7-3-9-23-15/h1-11H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1658 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -3.87339	SlogP: 3.6477	Reactive groups: 0

Topological Properties
Globularity: 0.0207393	Sterimol/B1: 2.53923	Sterimol/B2: 2.78909	Sterimol/B3: 2.91416
Sterimol/B4: 8.07545	Sterimol/L: 18.1739

Surface and Volume Properties
Accessible surface: 562.19	Positive charged surface: 305.425	Negative charged surface: 256.766	Volume: 294.5
Hydrophobic surface: 466.516	Hydrophilic surface: 95.674

Pharmacophoric Properties
Hydrogen bond donors: 2	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.