MMsINC Database Search


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MMsINC code: MMs00777286

Type: Neutral
Formula: C₁₅H₁₀N₂OS₂

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(c2ccccc2)C1=S

InChI:

InChI=1/C15H10N2OS2/c18-14-13(10-11-6-4-5-9-16-11)20-15(19)17(14)12-7-2-1-3-8-12/h1-10H/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.738 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -4.95659	SlogP: 3.4874	Reactive groups: 0

Topological Properties
Globularity: 0.0645984	Sterimol/B1: 2.89579	Sterimol/B2: 3.44614	Sterimol/B3: 3.46256
Sterimol/B4: 7.13894	Sterimol/L: 14.1473

Surface and Volume Properties
Accessible surface: 499.837	Positive charged surface: 242.837	Negative charged surface: 257	Volume: 265.5
Hydrophobic surface: 368.563	Hydrophilic surface: 131.274

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.