MMsINC Database Search


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MMsINC code: MMs00335042

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7214 kcal/mol

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

Topological Properties
Globularity: 0.0114447	Sterimol/B1: 2.54984	Sterimol/B2: 2.83263	Sterimol/B3: 3.20331
Sterimol/B4: 4.7618	Sterimol/L: 20.0265

Surface and Volume Properties
Accessible surface: 562.296	Positive charged surface: 306.238	Negative charged surface: 256.058	Volume: 294
Hydrophobic surface: 469.037	Hydrophilic surface: 93.259

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.