MMsINC Database Search


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MMsINC code: MMs02590535

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

S\C(=N/N=C/c1cc(OCCc2ccccc2)ccc1)\N

InChI:

InChI=1/C16H17N3OS/c17-16(21)19-18-12-14-7-4-8-15(11-14)20-10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H3,17,19,21)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5392 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -4.89518	SlogP: 2.88647	Reactive groups: 0

Topological Properties
Globularity: 0.0271563	Sterimol/B1: 3.58634	Sterimol/B2: 3.6171	Sterimol/B3: 3.61956
Sterimol/B4: 4.31529	Sterimol/L: 20.0641

Surface and Volume Properties
Accessible surface: 587.994	Positive charged surface: 347.398	Negative charged surface: 240.596	Volume: 294.25
Hydrophobic surface: 420.183	Hydrophilic surface: 167.811

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.