MMsINC Database Search


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MMsINC code: MMs02311258

Type: Neutral
Formula: C₁₉H₁₈N₂S₂

SMILES:

S(Cc1ccccc1)c1nc(SCc2ccccc2)nc(c1)C

InChI:

InChI=1/C19H18N2S2/c1-15-12-18(22-13-16-8-4-2-5-9-16)21-19(20-15)23-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6068 kcal/mol

Physical Properties
Molecular Weight: 338.499 g/mol	logS: -7.09273	SlogP: 5.90242	Reactive groups: 0

Topological Properties
Globularity: 0.106604	Sterimol/B1: 1.969	Sterimol/B2: 3.61679	Sterimol/B3: 3.61956
Sterimol/B4: 11.2714	Sterimol/L: 15.2481

Surface and Volume Properties
Accessible surface: 620.956	Positive charged surface: 329.311	Negative charged surface: 291.645	Volume: 333.75
Hydrophobic surface: 520.478	Hydrophilic surface: 100.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.