MMsINC Database Search


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MMsINC code: MMs03420136

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S₂

SMILES:

S1\C(=C\C=C/c2ccccc2)\C(=O)N(CC(=O)Nc2cccnc2)C1=S

InChI:

InChI=1/C19H15N3O2S2/c23-17(21-15-9-5-11-20-12-15)13-22-18(24)16(26-19(22)25)10-4-8-14-6-2-1-3-7-14/h1-12H,13H2,(H,21,23)/b8-4-,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.564 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -5.79551	SlogP: 3.4777	Reactive groups: 0

Topological Properties
Globularity: 0.0563481	Sterimol/B1: 3.25823	Sterimol/B2: 4.19808	Sterimol/B3: 4.47224
Sterimol/B4: 6.33164	Sterimol/L: 18.5506

Surface and Volume Properties
Accessible surface: 634.571	Positive charged surface: 329.689	Negative charged surface: 304.882	Volume: 343.25
Hydrophobic surface: 440.998	Hydrophilic surface: 193.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.