MMsINC Database Search


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MMsINC code: MMs02589445

Type: Neutral
Formula: C₁₆H₁₂N₂OS₂

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(Cc2ccccc2)C1=S

InChI:

InChI=1/C16H12N2OS2/c19-15-14(10-13-8-4-5-9-17-13)21-16(20)18(15)11-12-6-2-1-3-7-12/h1-10H,11H2/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7338 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -4.90063	SlogP: 3.7494	Reactive groups: 0

Topological Properties
Globularity: 0.0680163	Sterimol/B1: 2.28145	Sterimol/B2: 2.77165	Sterimol/B3: 4.64531
Sterimol/B4: 7.8668	Sterimol/L: 14.3697

Surface and Volume Properties
Accessible surface: 511.62	Positive charged surface: 252.047	Negative charged surface: 259.573	Volume: 285.375
Hydrophobic surface: 371.36	Hydrophilic surface: 140.26

Pharmacophoric Properties
Hydrogen bond donors: 0	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.