MMsINC Database Search


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MMsINC code: MMs00023513

Type: Neutral
Formula: C₁₄H₁₇NOS

SMILES:

S=C=NC1CCCCC1OCc1ccccc1

InChI:

InChI=1/C14H17NOS/c17-11-15-13-8-4-5-9-14(13)16-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7353 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -3.61107	SlogP: 3.8836	Reactive groups: 1

Topological Properties
Globularity: 0.076251	Sterimol/B1: 3.33842	Sterimol/B2: 3.81303	Sterimol/B3: 3.95116
Sterimol/B4: 6.61202	Sterimol/L: 14.1481

Surface and Volume Properties
Accessible surface: 493.701	Positive charged surface: 283.33	Negative charged surface: 210.371	Volume: 250.375
Hydrophobic surface: 379.907	Hydrophilic surface: 113.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.