MMsINC Database Search


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MMsINC code: MMs02758966

Type: Neutral
Formula: C₁₇H₁₃N₃OS

SMILES:

s1cccc1\C=N\c1cc(ccc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C17H13N3OS/c21-17(20-16-8-1-2-9-18-16)13-5-3-6-14(11-13)19-12-15-7-4-10-22-15/h1-12H,(H,18,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.02 kcal/mol

Physical Properties
Molecular Weight: 307.377 g/mol	logS: -4.1394	SlogP: 4.146	Reactive groups: 0

Topological Properties
Globularity: 0.00928358	Sterimol/B1: 2.77464	Sterimol/B2: 3.3082	Sterimol/B3: 4.59422
Sterimol/B4: 5.36525	Sterimol/L: 18.9672

Surface and Volume Properties
Accessible surface: 557.846	Positive charged surface: 298.284	Negative charged surface: 259.562	Volume: 287.75
Hydrophobic surface: 488.53	Hydrophilic surface: 69.316

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.