MMsINC Database Search


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MMsINC code: MMs02428396

Type: Neutral
Formula: C₁₆H₁₃NOS

SMILES:

S1C(N=C(Cc2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C16H13NOS/c18-16-14(11-12-7-3-1-4-8-12)17-15(19-16)13-9-5-2-6-10-13/h1-10,15H,11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2437 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -5.02269	SlogP: 3.73777	Reactive groups: 0

Topological Properties
Globularity: 0.0878246	Sterimol/B1: 2.74095	Sterimol/B2: 3.08825	Sterimol/B3: 4.28223
Sterimol/B4: 6.25092	Sterimol/L: 13.6342

Surface and Volume Properties
Accessible surface: 479.692	Positive charged surface: 245.66	Negative charged surface: 234.032	Volume: 258.25
Hydrophobic surface: 388.239	Hydrophilic surface: 91.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.